data_PRDCC_001192
# 
_chem_comp.id                                    PRD_001192 
_chem_comp.name                                  "iCAL36(TFA-K-1) peptide" 
_chem_comp.formula                               "C53 H82 F3 N16 O16" 
_chem_comp.formula_weight                        1256.311 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_001192 N1  N1  N 0 1 N N N ?      ?      ?      17.709  -0.057 0.213  ALA 1  N    polymer 1 1 1   ? ? ? 
PRD_001192 C1  C1  C 0 1 N N S ?      ?      ?      16.797  0.864  -0.479 ALA 1  CA   polymer 1 1 2   ? ? ? 
PRD_001192 C2  C2  C 0 1 N N N ?      ?      ?      15.486  0.171  -0.742 ALA 1  C    polymer 1 1 3   ? ? ? 
PRD_001192 O1  O1  O 0 1 N N N ?      ?      ?      15.326  -0.978 -0.388 ALA 1  O    polymer 1 1 4   ? ? ? 
PRD_001192 C3  C3  C 0 1 N N N ?      ?      ?      16.556  2.096  0.397  ALA 1  CB   polymer 1 1 5   ? ? ? 
PRD_001192 N2  N2  N 0 1 N N N ?      ?      ?      14.490  0.827  -1.370 ASN 2  N    polymer 1 1 6   ? ? ? 
PRD_001192 C4  C4  C 0 1 N N S ?      ?      ?      13.253  0.123  -1.715 ASN 2  CA   polymer 1 1 7   ? ? ? 
PRD_001192 C5  C5  C 0 1 N N N ?      ?      ?      12.305  0.169  -0.545 ASN 2  C    polymer 1 1 8   ? ? ? 
PRD_001192 O2  O2  O 0 1 N N N ?      ?      ?      12.631  0.734  0.478  ASN 2  O    polymer 1 1 9   ? ? ? 
PRD_001192 C6  C6  C 0 1 N N N ?      ?      ?      12.602  0.799  -2.924 ASN 2  CB   polymer 1 1 10  ? ? ? 
PRD_001192 C7  C7  C 0 1 N N N ?      ?      ?      13.512  0.673  -4.120 ASN 2  CG   polymer 1 1 11  ? ? ? 
PRD_001192 O3  O3  O 0 1 N N N ?      ?      ?      14.604  0.160  -3.999 ASN 2  OD1  polymer 1 1 12  ? ? ? 
PRD_001192 N3  N3  N 0 1 N N N ?      ?      ?      13.111  1.130  -5.323 ASN 2  ND2  polymer 1 1 13  ? ? ? 
PRD_001192 N4  N4  N 0 1 N N N ?      ?      ?      11.095  -0.418 -0.634 SER 3  N    polymer 1 1 14  ? ? ? 
PRD_001192 C8  C8  C 0 1 N N S ?      ?      ?      10.174  -0.374 0.504  SER 3  CA   polymer 1 1 15  ? ? ? 
PRD_001192 C9  C9  C 0 1 N N N ?      ?      ?      8.757   -0.516 0.010  SER 3  C    polymer 1 1 16  ? ? ? 
PRD_001192 O4  O4  O 0 1 N N N ?      ?      ?      8.539   -0.642 -1.177 SER 3  O    polymer 1 1 17  ? ? ? 
PRD_001192 C10 C10 C 0 1 N N N ?      ?      ?      10.496  -1.520 1.466  SER 3  CB   polymer 1 1 18  ? ? ? 
PRD_001192 O5  O5  O 0 1 N N N ?      ?      ?      10.240  -2.769 0.821  SER 3  OG   polymer 1 1 19  ? ? ? 
PRD_001192 N5  N5  N 0 1 N N N 22.388 29.773 15.931 7.733   -0.503 0.886  ARG 4  N    polymer 1 1 20  ? ? ? 
PRD_001192 C11 C11 C 0 1 N N S 21.646 28.675 15.324 6.356   -0.642 0.405  ARG 4  CA   polymer 1 1 21  ? ? ? 
PRD_001192 C12 C12 C 0 1 N N N 20.207 28.639 15.836 5.412   -0.008 1.395  ARG 4  C    polymer 1 1 22  ? ? ? 
PRD_001192 O6  O6  O 0 1 N N N 19.791 29.516 16.598 5.847   0.508  2.403  ARG 4  O    polymer 1 1 23  ? ? ? 
PRD_001192 C13 C13 C 0 1 N N N 22.346 27.338 15.588 6.016   -2.125 0.253  ARG 4  CB   polymer 1 1 24  ? ? ? 
PRD_001192 C14 C14 C 0 1 N N N 21.888 26.612 16.844 6.890   -2.740 -0.841 ARG 4  CG   polymer 1 1 25  ? ? ? 
PRD_001192 C15 C15 C 0 1 N N N 21.820 25.111 16.585 6.549   -4.224 -0.993 ARG 4  CD   polymer 1 1 26  ? ? ? 
PRD_001192 N6  N6  N 0 1 N N N 22.001 24.801 15.166 7.387   -4.812 -2.041 ARG 4  NE   polymer 1 1 27  ? ? ? 
PRD_001192 C16 C16 C 0 1 N N N 21.026 24.816 14.259 7.259   -6.138 -2.356 ARG 4  CZ   polymer 1 1 28  ? ? ? 
PRD_001192 N7  N7  N 0 1 N N N 21.291 24.524 12.994 6.372   -6.893 -1.709 ARG 4  NH1  polymer 1 1 29  ? ? ? 
PRD_001192 N8  N8  N 1 1 N N N 19.788 25.128 14.614 8.020   -6.673 -3.309 ARG 4  NH2  polymer 1 1 30  ? ? ? 
PRD_001192 N9  N9  N 0 1 N N N 19.450 27.628 15.415 4.085   -0.015 1.160  TRP 5  N    polymer 1 1 31  ? ? ? 
PRD_001192 C17 C17 C 0 1 N N S 18.045 27.516 15.800 3.168   0.600  2.122  TRP 5  CA   polymer 1 1 32  ? ? ? 
PRD_001192 C18 C18 C 0 1 N N N 17.837 26.643 17.031 1.806   -0.033 1.994  TRP 5  C    polymer 1 1 33  ? ? ? 
PRD_001192 O7  O7  O 0 1 N N N 18.499 25.622 17.202 1.453   -0.501 0.933  TRP 5  O    polymer 1 1 34  ? ? ? 
PRD_001192 C19 C19 C 0 1 N N N 17.200 26.929 14.669 3.062   2.100  1.838  TRP 5  CB   polymer 1 1 35  ? ? ? 
PRD_001192 C20 C20 C 0 1 Y N N 17.498 27.433 13.295 4.407   2.747  2.048  TRP 5  CG   polymer 1 1 36  ? ? ? 
PRD_001192 C21 C21 C 0 1 Y N N 18.020 28.648 12.949 4.836   3.351  3.167  TRP 5  CD1  polymer 1 1 37  ? ? ? 
PRD_001192 C22 C22 C 0 1 Y N N 17.292 26.720 12.078 5.495   2.831  1.071  TRP 5  CD2  polymer 1 1 38  ? ? ? 
PRD_001192 N10 N10 N 0 1 Y N N 18.146 28.731 11.582 6.109   3.820  2.984  TRP 5  NE1  polymer 1 1 39  ? ? ? 
PRD_001192 C23 C23 C 0 1 Y N N 17.708 27.556 11.023 6.541   3.519  1.713  TRP 5  CE2  polymer 1 1 40  ? ? ? 
PRD_001192 C24 C24 C 0 1 Y N N 16.793 25.450 11.774 5.654   2.393  -0.246 TRP 5  CE3  polymer 1 1 41  ? ? ? 
PRD_001192 C25 C25 C 0 1 Y N N 17.639 27.168 9.688  7.726   3.753  1.023  TRP 5  CZ2  polymer 1 1 42  ? ? ? 
PRD_001192 C26 C26 C 0 1 Y N N 16.725 25.062 10.446 6.826   2.635  -0.904 TRP 5  CZ3  polymer 1 1 43  ? ? ? 
PRD_001192 C27 C27 C 0 1 Y N N 17.146 25.919 9.421  7.862   3.312  -0.275 TRP 5  CH2  polymer 1 1 44  ? ? ? 
PRD_001192 N11 N11 N 0 1 N N N 16.881 27.028 17.876 0.982   -0.080 3.060  PRO 6  N    polymer 1 1 45  ? ? ? 
PRD_001192 C28 C28 C 0 1 N N S 16.533 26.205 19.034 -0.332  -0.738 3.098  PRO 6  CA   polymer 1 1 46  ? ? ? 
PRD_001192 C29 C29 C 0 1 N N N 15.723 24.973 18.632 -1.240  -0.129 2.061  PRO 6  C    polymer 1 1 47  ? ? ? 
PRD_001192 O8  O8  O 0 1 N N N 15.100 24.935 17.565 -0.837  0.770  1.354  PRO 6  O    polymer 1 1 48  ? ? ? 
PRD_001192 C30 C30 C 0 1 N N N 15.648 27.139 19.854 -0.917  -0.510 4.508  PRO 6  CB   polymer 1 1 49  ? ? ? 
PRD_001192 C31 C31 C 0 1 N N N 14.978 27.988 18.829 -0.151  0.744  5.004  PRO 6  CG   polymer 1 1 50  ? ? ? 
PRD_001192 C32 C32 C 0 1 N N N 16.027 28.224 17.770 1.252   0.515  4.381  PRO 6  CD   polymer 1 1 51  ? ? ? 
PRD_001192 N12 N12 N 0 1 N N N 15.742 23.972 19.501 -2.502  -0.583 1.920  THR 7  N    polymer 1 1 52  ? ? ? 
PRD_001192 C33 C33 C 0 1 N N S 14.922 22.790 19.326 -3.385  0.009  0.913  THR 7  CA   polymer 1 1 53  ? ? ? 
PRD_001192 C34 C34 C 0 1 N N N 14.087 22.595 20.578 -4.821  -0.186 1.326  THR 7  C    polymer 1 1 54  ? ? ? 
PRD_001192 O9  O9  O 0 1 N N N 14.600 22.733 21.688 -5.099  -0.993 2.188  THR 7  O    polymer 1 1 55  ? ? ? 
PRD_001192 C35 C35 C 0 1 N N R 15.792 21.550 19.094 -3.146  -0.670 -0.437 THR 7  CB   polymer 1 1 56  ? ? ? 
PRD_001192 O10 O10 O 0 1 N N N 16.515 21.723 17.874 -3.422  -2.068 -0.323 THR 7  OG1  polymer 1 1 57  ? ? ? 
PRD_001192 C36 C36 C 0 1 N N N 14.925 20.303 18.992 -1.688  -0.471 -0.857 THR 7  CG2  polymer 1 1 58  ? ? ? 
PRD_001192 N13 N13 N 0 1 N N N 12.804 22.282 20.401 -5.796  0.535  0.738  SER 8  N    polymer 1 1 59  ? ? ? 
PRD_001192 C37 C37 C 0 1 N N S 11.942 21.949 21.525 -7.179  0.417  1.206  SER 8  CA   polymer 1 1 60  ? ? ? 
PRD_001192 C38 C38 C 0 1 N N N 11.352 20.565 21.299 -8.121  0.786  0.089  SER 8  C    polymer 1 1 61  ? ? ? 
PRD_001192 O11 O11 O 0 1 N N N 10.956 20.215 20.181 -7.680  1.117  -0.991 SER 8  O    polymer 1 1 62  ? ? ? 
PRD_001192 C39 C39 C 0 1 N N N 10.813 22.969 21.674 -7.398  1.359  2.391  SER 8  CB   polymer 1 1 63  ? ? ? 
PRD_001192 O12 O12 O 0 1 N N N 11.348 24.250 21.972 -7.262  2.713  1.956  SER 8  OG   polymer 1 1 64  ? ? ? 
PRD_001192 N14 N14 N 0 1 N N N 11.316 19.765 22.358 -9.453  0.750  0.291  FAK 9  N    polymer 1 1 65  ? ? ? 
PRD_001192 C40 C40 C 0 1 N N S 10.611 18.490 22.322 -10.368 1.110  -0.794 FAK 9  CA   polymer 1 1 66  ? ? ? 
PRD_001192 C41 C41 C 0 1 N N N 9.214  18.722 22.844 -10.558 2.604  -0.817 FAK 9  C    polymer 1 1 67  ? ? ? 
PRD_001192 O13 O13 O 0 1 N N N 9.034  19.323 23.903 -9.985  3.301  -0.007 FAK 9  O    polymer 1 1 68  ? ? ? 
PRD_001192 C42 C42 C 0 1 N N N 11.336 17.453 23.192 -11.719 0.427  -0.569 FAK 9  CB   polymer 1 1 69  ? ? ? 
PRD_001192 C43 C43 C 0 1 N N N 12.811 17.302 22.839 -11.547 -1.090 -0.670 FAK 9  CG   polymer 1 1 70  ? ? ? 
PRD_001192 C44 C44 C 0 1 N N N 13.386 15.963 23.300 -12.898 -1.772 -0.445 FAK 9  CD   polymer 1 1 71  ? ? ? 
PRD_001192 C45 C45 C 0 1 N N N 13.351 15.808 24.812 -12.727 -3.289 -0.545 FAK 9  CE   polymer 1 1 72  ? ? ? 
PRD_001192 N15 N15 N 0 1 N N N 14.274 16.770 25.445 -14.020 -3.942 -0.330 FAK 9  NZ   polymer 1 1 73  ? ? ? 
PRD_001192 C46 C46 C 0 1 N N N 13.886 17.985 26.128 -14.112 -5.286 -0.373 FAK 9  CH   polymer 1 1 74  ? ? ? 
PRD_001192 O14 O14 O 0 1 N N N 12.671 18.285 26.189 -13.124 -5.955 -0.590 FAK 9  OH   polymer 1 1 75  ? ? ? 
PRD_001192 C47 C47 C 0 1 N N N 14.896 18.736 26.921 -15.443 -5.958 -0.151 FAK 9  CT   polymer 1 1 76  ? ? ? 
PRD_001192 F1  F1  F 0 1 N N N 16.122 18.447 26.490 -16.351 -5.526 -1.123 FAK 9  FI1  polymer 1 1 77  ? ? ? 
PRD_001192 F2  F2  F 0 1 N N N 14.648 20.034 26.810 -15.286 -7.345 -0.243 FAK 9  FI2  polymer 1 1 78  ? ? ? 
PRD_001192 F3  F3  F 0 1 N N N 14.800 18.371 28.187 -15.926 -5.627 1.119  FAK 9  FI3  polymer 1 1 79  ? ? ? 
PRD_001192 N16 N16 N 0 1 N N N 8.229  18.242 22.095 -11.365 3.167  -1.739 ILE 10 N    polymer 1 1 80  ? ? ? 
PRD_001192 C48 C48 C 0 1 N N S 6.826  18.505 22.385 -11.549 4.620  -1.761 ILE 10 CA   polymer 1 1 81  ? ? ? 
PRD_001192 C49 C49 C 0 1 N N N 5.972  17.265 22.171 -12.634 5.004  -0.788 ILE 10 C    polymer 1 1 82  ? ? ? 
PRD_001192 O15 O15 O 0 1 N N N 6.436  16.247 21.657 -13.195 4.151  -0.142 ILE 10 O    polymer 1 1 83  ? ? ? 
PRD_001192 C50 C50 C 0 1 N N S 6.269  19.661 21.514 -11.949 5.062  -3.171 ILE 10 CB   polymer 1 1 84  ? ? ? 
PRD_001192 C51 C51 C 0 1 N N N 6.357  19.316 20.029 -12.020 6.589  -3.225 ILE 10 CG1  polymer 1 1 85  ? ? ? 
PRD_001192 C52 C52 C 0 1 N N N 7.013  20.968 21.805 -13.318 4.475  -3.520 ILE 10 CG2  polymer 1 1 86  ? ? ? 
PRD_001192 C53 C53 C 0 1 N N N 5.714  20.379 19.146 -12.297 7.036  -4.662 ILE 10 CD1  polymer 1 1 87  ? ? ? 
PRD_001192 O16 O16 O 0 1 N Y N 4.793  17.307 22.496 -12.976 6.293  -0.639 ILE 10 OXT  polymer 1 1 88  ? ? ? 
PRD_001192 H1  H1  H 0 1 N N N ?      ?      ?      18.596  0.385  0.400  ALA 1  H    polymer 1 1 89  ? ? ? 
PRD_001192 H2  H2  H 0 1 N Y N ?      ?      ?      17.293  -0.408 1.062  ALA 1  H2   polymer 1 1 90  ? ? ? 
PRD_001192 H3  H3  H 0 1 N N N ?      ?      ?      17.241  1.173  -1.425 ALA 1  HA   polymer 1 1 91  ? ? ? 
PRD_001192 H4  H4  H 0 1 N N N ?      ?      ?      16.112  1.788  1.343  ALA 1  HB1  polymer 1 1 92  ? ? ? 
PRD_001192 H5  H5  H 0 1 N N N ?      ?      ?      17.505  2.598  0.587  ALA 1  HB2  polymer 1 1 93  ? ? ? 
PRD_001192 H6  H6  H 0 1 N N N ?      ?      ?      15.880  2.780  -0.116 ALA 1  HB3  polymer 1 1 94  ? ? ? 
PRD_001192 H7  H7  H 0 1 N N N ?      ?      ?      14.593  1.765  -1.593 ASN 2  H    polymer 1 1 95  ? ? ? 
PRD_001192 H8  H8  H 0 1 N N N ?      ?      ?      13.481  -0.915 -1.958 ASN 2  HA   polymer 1 1 96  ? ? ? 
PRD_001192 H9  H9  H 0 1 N N N ?      ?      ?      11.649  0.317  -3.141 ASN 2  HB2  polymer 1 1 97  ? ? ? 
PRD_001192 H10 H10 H 0 1 N N N ?      ?      ?      12.435  1.853  -2.705 ASN 2  HB3  polymer 1 1 98  ? ? ? 
PRD_001192 H11 H11 H 0 0 N N N ?      ?      ?      12.237  1.540  -5.419 ASN 2  HD21 polymer 1 1 99  ? ? ? 
PRD_001192 H12 H12 H 0 0 N N N ?      ?      ?      13.696  1.048  -6.092 ASN 2  HD22 polymer 1 1 100 ? ? ? 
PRD_001192 H13 H13 H 0 1 N N N ?      ?      ?      10.834  -0.870 -1.452 SER 3  H    polymer 1 1 101 ? ? ? 
PRD_001192 H14 H14 H 0 1 N N N ?      ?      ?      10.283  0.578  1.024  SER 3  HA   polymer 1 1 102 ? ? ? 
PRD_001192 H15 H15 H 0 1 N N N ?      ?      ?      11.545  -1.468 1.754  SER 3  HB2  polymer 1 1 103 ? ? ? 
PRD_001192 H16 H16 H 0 1 N N N ?      ?      ?      9.870   -1.435 2.355  SER 3  HB3  polymer 1 1 104 ? ? ? 
PRD_001192 H17 H17 H 0 1 N N N ?      ?      ?      10.423  -3.541 1.373  SER 3  HG   polymer 1 1 105 ? ? ? 
PRD_001192 H18 H18 H 0 1 N N N 22.919 30.517 16.336 7.908   -0.403 1.835  ARG 4  H    polymer 1 1 106 ? ? ? 
PRD_001192 H19 H19 H 0 1 N N N 21.613 28.829 14.235 6.257   -0.146 -0.560 ARG 4  HA   polymer 1 1 107 ? ? ? 
PRD_001192 H20 H20 H 0 1 N N N 22.161 26.680 14.726 6.200   -2.639 1.197  ARG 4  HB2  polymer 1 1 108 ? ? ? 
PRD_001192 H21 H21 H 0 1 N N N 23.425 27.529 15.678 4.965   -2.231 -0.019 ARG 4  HB3  polymer 1 1 109 ? ? ? 
PRD_001192 H22 H22 H 0 1 N N N 22.601 26.809 17.659 6.706   -2.227 -1.785 ARG 4  HG2  polymer 1 1 110 ? ? ? 
PRD_001192 H23 H23 H 0 1 N N N 20.891 26.977 17.132 7.940   -2.634 -0.570 ARG 4  HG3  polymer 1 1 111 ? ? ? 
PRD_001192 H24 H24 H 0 1 N N N 22.612 24.613 17.163 6.734   -4.738 -0.049 ARG 4  HD2  polymer 1 1 112 ? ? ? 
PRD_001192 H25 H25 H 0 1 N N N 20.838 24.737 16.910 5.499   -4.330 -1.265 ARG 4  HD3  polymer 1 1 113 ? ? ? 
PRD_001192 H26 H26 H 0 1 N N N 22.921 24.561 14.856 8.032   -4.263 -2.512 ARG 4  HE   polymer 1 1 114 ? ? ? 
PRD_001192 H27 H27 H 0 0 N N N 20.559 24.540 12.313 5.818   -6.503 -1.015 ARG 4  HH11 polymer 1 1 115 ? ? ? 
PRD_001192 H28 H28 H 0 0 N N N 22.223 24.288 12.720 6.282   -7.832 -1.932 ARG 4  HH12 polymer 1 1 116 ? ? ? 
PRD_001192 H29 H29 H 0 0 N N N 19.060 25.142 13.929 8.665   -6.123 -3.780 ARG 4  HH21 polymer 1 1 117 ? ? ? 
PRD_001192 H30 H30 H 0 0 N N N 19.582 25.349 15.567 7.929   -7.612 -3.532 ARG 4  HH22 polymer 1 1 118 ? ? ? 
PRD_001192 H31 H31 H 0 1 N N N 19.852 26.930 14.822 3.737   -0.428 0.354  TRP 5  H    polymer 1 1 119 ? ? ? 
PRD_001192 H32 H32 H 0 1 N N N 17.658 28.521 16.026 3.546   0.448  3.133  TRP 5  HA   polymer 1 1 120 ? ? ? 
PRD_001192 H33 H33 H 0 1 N N N 17.351 25.839 14.667 2.742   2.253  0.808  TRP 5  HB2  polymer 1 1 121 ? ? ? 
PRD_001192 H34 H34 H 0 1 N N N 16.145 27.152 14.887 2.334   2.547  2.515  TRP 5  HB3  polymer 1 1 122 ? ? ? 
PRD_001192 H35 H35 H 0 1 N N N 18.293 29.427 13.646 4.262   3.453  4.076  TRP 5  HD1  polymer 1 1 123 ? ? ? 
PRD_001192 H36 H36 H 0 1 N N N 18.499 29.519 11.077 6.630   4.293  3.653  TRP 5  HE1  polymer 1 1 124 ? ? ? 
PRD_001192 H37 H37 H 0 1 N N N 16.467 24.784 12.559 4.852   1.865  -0.741 TRP 5  HE3  polymer 1 1 125 ? ? ? 
PRD_001192 H38 H38 H 0 1 N N N 17.961 27.826 8.895  8.537   4.280  1.503  TRP 5  HZ2  polymer 1 1 126 ? ? ? 
PRD_001192 H39 H39 H 0 1 N N N 16.341 24.084 10.197 6.948   2.296  -1.922 TRP 5  HZ3  polymer 1 1 127 ? ? ? 
PRD_001192 H40 H40 H 0 1 N N N 17.080 25.586 8.396  8.782   3.496  -0.809 TRP 5  HH2  polymer 1 1 128 ? ? ? 
PRD_001192 H41 H41 H 0 1 N N N 17.426 25.913 19.607 -0.218  -1.805 2.909  PRO 6  HA   polymer 1 1 129 ? ? ? 
PRD_001192 H42 H42 H 0 1 N N N 14.908 26.568 20.434 -1.988  -0.311 4.453  PRO 6  HB2  polymer 1 1 130 ? ? ? 
PRD_001192 H43 H43 H 0 1 N N N 16.254 27.754 20.536 -0.715  -1.366 5.152  PRO 6  HB3  polymer 1 1 131 ? ? ? 
PRD_001192 H44 H44 H 0 1 N N N 14.109 27.466 18.403 -0.607  1.657  4.622  PRO 6  HG2  polymer 1 1 132 ? ? ? 
PRD_001192 H45 H45 H 0 1 N N N 14.652 28.942 19.270 -0.095  0.762  6.092  PRO 6  HG3  polymer 1 1 133 ? ? ? 
PRD_001192 H46 H46 H 0 1 N N N 16.601 29.139 17.979 1.834   -0.172 4.995  PRO 6  HD2  polymer 1 1 134 ? ? ? 
PRD_001192 H47 H47 H 0 1 N N N 15.571 28.297 16.772 1.776   1.464  4.270  PRO 6  HD3  polymer 1 1 135 ? ? ? 
PRD_001192 H48 H48 H 0 1 N N N 16.339 24.034 20.300 -2.825  -1.301 2.486  THR 7  H    polymer 1 1 136 ? ? ? 
PRD_001192 H49 H49 H 0 1 N N N 14.252 22.921 18.464 -3.174  1.075  0.825  THR 7  HA   polymer 1 1 137 ? ? ? 
PRD_001192 H50 H50 H 0 1 N N N 16.487 21.437 19.939 -3.803  -0.230 -1.187 THR 7  HB   polymer 1 1 138 ? ? ? 
PRD_001192 H51 H51 H 0 1 N N N 17.060 20.960 17.717 -4.330  -2.269 -0.059 THR 7  HG1  polymer 1 1 139 ? ? ? 
PRD_001192 H52 H52 H 0 0 N N N 15.565 19.424 18.826 -1.035  -1.005 -0.168 THR 7  HG21 polymer 1 1 140 ? ? ? 
PRD_001192 H53 H53 H 0 0 N N N 14.359 20.173 19.926 -1.545  -0.858 -1.867 THR 7  HG22 polymer 1 1 141 ? ? ? 
PRD_001192 H54 H54 H 0 0 N N N 14.225 20.411 18.151 -1.446  0.592  -0.837 THR 7  HG23 polymer 1 1 142 ? ? ? 
PRD_001192 H55 H55 H 0 1 N N N 12.425 22.276 19.476 -5.581  1.133  0.005  SER 8  H    polymer 1 1 143 ? ? ? 
PRD_001192 H56 H56 H 0 1 N N N 12.531 21.936 22.454 -7.370  -0.610 1.518  SER 8  HA   polymer 1 1 144 ? ? ? 
PRD_001192 H57 H57 H 0 1 N N N 10.244 23.022 20.734 -8.399  1.207  2.796  SER 8  HB2  polymer 1 1 145 ? ? ? 
PRD_001192 H58 H58 H 0 1 N N N 10.145 22.655 22.489 -6.659  1.149  3.164  SER 8  HB3  polymer 1 1 146 ? ? ? 
PRD_001192 H59 H59 H 0 1 N N N 10.639 24.876 22.063 -7.389  3.366  2.657  SER 8  HG   polymer 1 1 147 ? ? ? 
PRD_001192 H60 H60 H 0 1 N N N 11.782 20.043 23.198 -9.805  0.486  1.156  FAK 9  H1   polymer 1 1 148 ? ? ? 
PRD_001192 H61 H61 H 0 1 N N N 10.557 18.117 21.289 -9.950  0.782  -1.746 FAK 9  H4   polymer 1 1 149 ? ? ? 
PRD_001192 H62 H62 H 0 1 N N N 10.843 16.479 23.059 -12.096 0.686  0.421  FAK 9  H6   polymer 1 1 150 ? ? ? 
PRD_001192 H63 H63 H 0 1 N N N 13.375 18.114 23.322 -11.171 -1.348 -1.660 FAK 9  H7   polymer 1 1 151 ? ? ? 
PRD_001192 H64 H64 H 0 1 N N N 14.430 15.891 22.961 -13.275 -1.514 0.545  FAK 9  H8   polymer 1 1 152 ? ? ? 
PRD_001192 H65 H65 H 0 1 N N N 13.653 14.785 25.079 -12.350 -3.547 -1.535 FAK 9  H9   polymer 1 1 153 ? ? ? 
PRD_001192 H66 H66 H 0 1 N N N 15.251 16.564 25.398 -14.811 -3.407 -0.156 FAK 9  H10  polymer 1 1 154 ? ? ? 
PRD_001192 H67 H67 H 0 1 N N N 11.258 17.763 24.244 -12.427 0.764  -1.327 FAK 9  H3   polymer 1 1 155 ? ? ? 
PRD_001192 H68 H68 H 0 1 N N N 12.923 17.377 21.747 -10.840 -1.426 0.087  FAK 9  H5   polymer 1 1 156 ? ? ? 
PRD_001192 H69 H69 H 0 1 N N N 12.797 15.151 22.848 -13.606 -1.435 -1.202 FAK 9  H11  polymer 1 1 157 ? ? ? 
PRD_001192 H70 H70 H 0 1 N N N 12.329 15.994 25.173 -12.019 -3.625 0.212  FAK 9  H12  polymer 1 1 158 ? ? ? 
PRD_001192 H71 H71 H 0 1 N N N 8.459  17.678 21.302 -11.823 2.610  -2.387 ILE 10 H    polymer 1 1 159 ? ? ? 
PRD_001192 H72 H72 H 0 1 N N N 6.731  18.806 23.439 -10.617 5.109  -1.478 ILE 10 HA   polymer 1 1 160 ? ? ? 
PRD_001192 H73 H73 H 0 1 N N N 5.210  19.803 21.774 -11.208 4.707  -3.886 ILE 10 HB   polymer 1 1 161 ? ? ? 
PRD_001192 H74 H74 H 0 0 N N N 7.417  19.220 19.751 -12.822 6.939  -2.575 ILE 10 HG12 polymer 1 1 162 ? ? ? 
PRD_001192 H75 H75 H 0 0 N N N 5.845  18.358 19.858 -11.071 7.010  -2.891 ILE 10 HG13 polymer 1 1 163 ? ? ? 
PRD_001192 H76 H76 H 0 0 N N N 6.602  21.772 21.177 -13.267 3.387  -3.481 ILE 10 HG21 polymer 1 1 164 ? ? ? 
PRD_001192 H77 H77 H 0 0 N N N 6.889  21.232 22.866 -14.059 4.830  -2.804 ILE 10 HG22 polymer 1 1 165 ? ? ? 
PRD_001192 H78 H78 H 0 0 N N N 8.082  20.839 21.581 -13.602 4.790  -4.524 ILE 10 HG23 polymer 1 1 166 ? ? ? 
PRD_001192 H79 H79 H 0 0 N N N 5.804  20.083 18.090 -13.245 6.616  -4.997 ILE 10 HD11 polymer 1 1 167 ? ? ? 
PRD_001192 H80 H80 H 0 0 N N N 4.651  20.480 19.409 -12.348 8.124  -4.701 ILE 10 HD12 polymer 1 1 168 ? ? ? 
PRD_001192 H81 H81 H 0 0 N N N 6.223  21.342 19.302 -11.495 6.686  -5.312 ILE 10 HD13 polymer 1 1 169 ? ? ? 
PRD_001192 H82 H82 H 0 1 N Y N 4.376  16.479 22.286 -13.677 6.491  -0.003 ILE 10 HXT  polymer 1 1 170 ? ? ? 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PRD_001192 N1  C1  SING N N 1   
PRD_001192 N1  H1  SING N N 2   
PRD_001192 N1  H2  SING N N 3   
PRD_001192 C1  C2  SING N N 4   
PRD_001192 C1  C3  SING N N 5   
PRD_001192 C1  H3  SING N N 6   
PRD_001192 C2  O1  DOUB N N 7   
PRD_001192 C3  H4  SING N N 8   
PRD_001192 C3  H5  SING N N 9   
PRD_001192 C3  H6  SING N N 10  
PRD_001192 N2  C4  SING N N 11  
PRD_001192 N2  H7  SING N N 12  
PRD_001192 C4  C5  SING N N 13  
PRD_001192 C4  C6  SING N N 14  
PRD_001192 C4  H8  SING N N 15  
PRD_001192 C5  O2  DOUB N N 16  
PRD_001192 C6  C7  SING N N 17  
PRD_001192 C6  H9  SING N N 18  
PRD_001192 C6  H10 SING N N 19  
PRD_001192 C7  O3  DOUB N N 20  
PRD_001192 C7  N3  SING N N 21  
PRD_001192 N3  H11 SING N N 22  
PRD_001192 N3  H12 SING N N 23  
PRD_001192 N4  C8  SING N N 24  
PRD_001192 N4  H13 SING N N 25  
PRD_001192 C8  C9  SING N N 26  
PRD_001192 C8  C10 SING N N 27  
PRD_001192 C8  H14 SING N N 28  
PRD_001192 C9  O4  DOUB N N 29  
PRD_001192 C10 O5  SING N N 30  
PRD_001192 C10 H15 SING N N 31  
PRD_001192 C10 H16 SING N N 32  
PRD_001192 O5  H17 SING N N 33  
PRD_001192 N5  C11 SING N N 34  
PRD_001192 N5  H18 SING N N 35  
PRD_001192 C11 C12 SING N N 36  
PRD_001192 C11 C13 SING N N 37  
PRD_001192 C11 H19 SING N N 38  
PRD_001192 C12 O6  DOUB N N 39  
PRD_001192 C13 C14 SING N N 40  
PRD_001192 C13 H20 SING N N 41  
PRD_001192 C13 H21 SING N N 42  
PRD_001192 C14 C15 SING N N 43  
PRD_001192 C14 H22 SING N N 44  
PRD_001192 C14 H23 SING N N 45  
PRD_001192 C15 N6  SING N N 46  
PRD_001192 C15 H24 SING N N 47  
PRD_001192 C15 H25 SING N N 48  
PRD_001192 N6  C16 SING N N 49  
PRD_001192 N6  H26 SING N N 50  
PRD_001192 C16 N7  SING N N 51  
PRD_001192 C16 N8  DOUB N N 52  
PRD_001192 N7  H27 SING N N 53  
PRD_001192 N7  H28 SING N N 54  
PRD_001192 N8  H29 SING N N 55  
PRD_001192 N8  H30 SING N N 56  
PRD_001192 N9  C17 SING N N 57  
PRD_001192 N9  H31 SING N N 58  
PRD_001192 C17 C18 SING N N 59  
PRD_001192 C17 C19 SING N N 60  
PRD_001192 C17 H32 SING N N 61  
PRD_001192 C18 O7  DOUB N N 62  
PRD_001192 C19 C20 SING N N 63  
PRD_001192 C19 H33 SING N N 64  
PRD_001192 C19 H34 SING N N 65  
PRD_001192 C20 C21 DOUB Y N 66  
PRD_001192 C20 C22 SING Y N 67  
PRD_001192 C21 N10 SING Y N 68  
PRD_001192 C21 H35 SING N N 69  
PRD_001192 C22 C23 DOUB Y N 70  
PRD_001192 C22 C24 SING Y N 71  
PRD_001192 N10 C23 SING Y N 72  
PRD_001192 N10 H36 SING N N 73  
PRD_001192 C23 C25 SING Y N 74  
PRD_001192 C24 C26 DOUB Y N 75  
PRD_001192 C24 H37 SING N N 76  
PRD_001192 C25 C27 DOUB Y N 77  
PRD_001192 C25 H38 SING N N 78  
PRD_001192 C26 C27 SING Y N 79  
PRD_001192 C26 H39 SING N N 80  
PRD_001192 C27 H40 SING N N 81  
PRD_001192 N11 C28 SING N N 82  
PRD_001192 N11 C32 SING N N 83  
PRD_001192 C28 C29 SING N N 84  
PRD_001192 C28 C30 SING N N 85  
PRD_001192 C28 H41 SING N N 86  
PRD_001192 C29 O8  DOUB N N 87  
PRD_001192 C30 C31 SING N N 88  
PRD_001192 C30 H42 SING N N 89  
PRD_001192 C30 H43 SING N N 90  
PRD_001192 C31 C32 SING N N 91  
PRD_001192 C31 H44 SING N N 92  
PRD_001192 C31 H45 SING N N 93  
PRD_001192 C32 H46 SING N N 94  
PRD_001192 C32 H47 SING N N 95  
PRD_001192 N12 C33 SING N N 96  
PRD_001192 N12 H48 SING N N 97  
PRD_001192 C33 C34 SING N N 98  
PRD_001192 C33 C35 SING N N 99  
PRD_001192 C33 H49 SING N N 100 
PRD_001192 C34 O9  DOUB N N 101 
PRD_001192 C35 O10 SING N N 102 
PRD_001192 C35 C36 SING N N 103 
PRD_001192 C35 H50 SING N N 104 
PRD_001192 O10 H51 SING N N 105 
PRD_001192 C36 H52 SING N N 106 
PRD_001192 C36 H53 SING N N 107 
PRD_001192 C36 H54 SING N N 108 
PRD_001192 N13 C37 SING N N 109 
PRD_001192 N13 H55 SING N N 110 
PRD_001192 C37 C38 SING N N 111 
PRD_001192 C37 C39 SING N N 112 
PRD_001192 C37 H56 SING N N 113 
PRD_001192 C38 O11 DOUB N N 114 
PRD_001192 C39 O12 SING N N 115 
PRD_001192 C39 H57 SING N N 116 
PRD_001192 C39 H58 SING N N 117 
PRD_001192 O12 H59 SING N N 118 
PRD_001192 F1  C47 SING N N 119 
PRD_001192 F3  C47 SING N N 120 
PRD_001192 C47 C46 SING N N 121 
PRD_001192 C47 F2  SING N N 122 
PRD_001192 C46 O14 DOUB N N 123 
PRD_001192 C46 N15 SING N N 124 
PRD_001192 N15 C45 SING N N 125 
PRD_001192 C45 C44 SING N N 126 
PRD_001192 C44 C43 SING N N 127 
PRD_001192 C43 C42 SING N N 128 
PRD_001192 C42 C40 SING N N 129 
PRD_001192 C40 N14 SING N N 130 
PRD_001192 C40 C41 SING N N 131 
PRD_001192 C41 O13 DOUB N N 132 
PRD_001192 N14 H60 SING N N 133 
PRD_001192 C40 H61 SING N N 134 
PRD_001192 C42 H62 SING N N 135 
PRD_001192 C43 H63 SING N N 136 
PRD_001192 C44 H64 SING N N 137 
PRD_001192 C45 H65 SING N N 138 
PRD_001192 N15 H66 SING N N 139 
PRD_001192 C42 H67 SING N N 140 
PRD_001192 C43 H68 SING N N 141 
PRD_001192 C44 H69 SING N N 142 
PRD_001192 C45 H70 SING N N 143 
PRD_001192 N16 C48 SING N N 144 
PRD_001192 N16 H71 SING N N 145 
PRD_001192 C48 C49 SING N N 146 
PRD_001192 C48 C50 SING N N 147 
PRD_001192 C48 H72 SING N N 148 
PRD_001192 C49 O15 DOUB N N 149 
PRD_001192 C49 O16 SING N N 150 
PRD_001192 C50 C51 SING N N 151 
PRD_001192 C50 C52 SING N N 152 
PRD_001192 C50 H73 SING N N 153 
PRD_001192 C51 C53 SING N N 154 
PRD_001192 C51 H74 SING N N 155 
PRD_001192 C51 H75 SING N N 156 
PRD_001192 C52 H76 SING N N 157 
PRD_001192 C52 H77 SING N N 158 
PRD_001192 C52 H78 SING N N 159 
PRD_001192 C53 H79 SING N N 160 
PRD_001192 C53 H80 SING N N 161 
PRD_001192 C53 H81 SING N N 162 
PRD_001192 O16 H82 SING N N 163 
PRD_001192 C2  N2  SING N N 164 
PRD_001192 C5  N4  SING N N 165 
PRD_001192 C9  N5  SING N N 166 
PRD_001192 C12 N9  SING N N 167 
PRD_001192 C18 N11 SING N N 168 
PRD_001192 C29 N12 SING N N 169 
PRD_001192 C34 N13 SING N N 170 
PRD_001192 C38 N14 SING N N 171 
PRD_001192 C41 N16 SING N N 172 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PRD_001192 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)CC)CCCCNC(=O)C(F)(F)F)CO)C(O)C)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])\N)Cc2c1ccccc1nc2)CCC3"                                                                                                                                                                                                                                                                                                                                                                               
PRD_001192 InChI            InChI                1.03  "InChI=1S/C53H81F3N16O16/c1-5-25(2)39(50(86)87)70-43(79)31(14-8-9-17-61-51(88)53(54,55)56)64-46(82)36(24-74)69-48(84)40(27(4)75)71-47(83)37-16-11-19-72(37)49(85)34(20-28-22-63-30-13-7-6-12-29(28)30)67-42(78)32(15-10-18-62-52(59)60)65-45(81)35(23-73)68-44(80)33(21-38(58)76)66-41(77)26(3)57/h6-7,12-13,22,25-27,31-37,39-40,63,73-75H,5,8-11,14-21,23-24,57H2,1-4H3,(H2,58,76)(H,61,88)(H,64,82)(H,65,81)(H,66,77)(H,67,78)(H,68,80)(H,69,84)(H,70,79)(H,71,83)(H,86,87)(H4,59,60,62)/p+1/t25-,26?,27-,31-,32-,33?,34+,35?,36+,37+,39+,40-/m0/s1" 
PRD_001192 InChIKey         InChI                1.03  KUWZHIPZPKAKCM-PFNDDHRASA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_001192 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[C@@H](C)O)C(O)=O"                                                                                                                                                                                                                                                                                                                                        
PRD_001192 SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC(=O)[CH](CCCCNC(=O)C(F)(F)F)NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[CH](C)O)C(O)=O"                                                                                                                                                                                                                                                                                                                                                    
PRD_001192 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N"                                                                                                                                                                                                                                                                                                                            
PRD_001192 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N"                                                                                                                                                                                                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_001192 "SYSTEMATIC NAME" ACDLabs              12.01 "alanylasparaginylseryl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tryptophyl-L-prolyl-L-threonyl-L-seryl-N~6~-(trifluoroacetyl)-L-lysyl-L-isoleucine"                                                                                                                                                                                                                                                                                                                                                                                                      
PRD_001192 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4S)-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-6-[2,2,2-tris(fluoranyl)ethanoylamino]hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
# 
