data_PRDCC_000990
# 
_chem_comp.id                                    PRD_000990 
_chem_comp.name                                  "peptide ACE-SER-ALA-VAL-ALC-HIS-H" 
_chem_comp.formula                               "C28 H46 N7 O7" 
_chem_comp.formula_weight                        592.708 
_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_000990 C1  C1  C 0 1 N N N -27.805 -29.822 5.143  9.937  -0.233 0.036  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000990 O1  O1  O 0 1 N N N -27.705 -30.100 6.337  10.066 -0.457 1.221  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000990 C2  C2  C 0 1 N N N -27.508 -28.457 4.594  11.125 -0.339 -0.885 ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000990 N1  N1  N 0 1 N N N -27.885 -30.944 4.424  8.730  0.105  -0.459 SER 2 N    polymer 1 1 4  ? ? ? 
PRD_000990 C3  C3  C 0 1 N N S -27.966 -32.216 5.131  7.573  0.202  0.435  SER 2 CA   polymer 1 1 5  ? ? ? 
PRD_000990 C4  C4  C 0 1 N N N -26.722 -33.064 4.886  6.308  -0.021 -0.353 SER 2 C    polymer 1 1 6  ? ? ? 
PRD_000990 O2  O2  O 0 1 N N N -25.885 -32.727 4.047  6.367  -0.239 -1.545 SER 2 O    polymer 1 1 7  ? ? ? 
PRD_000990 C5  C5  C 0 1 N N N -29.218 -32.986 4.706  7.538  1.592  1.074  SER 2 CB   polymer 1 1 8  ? ? ? 
PRD_000990 O3  O3  O 0 1 N N N -28.895 -34.021 3.793  7.317  2.576  0.061  SER 2 OG   polymer 1 1 9  ? ? ? 
PRD_000990 N2  N2  N 0 1 N N N -26.606 -34.163 5.623  5.112  0.023  0.265  ALA 3 N    polymer 1 1 10 ? ? ? 
PRD_000990 C6  C6  C 0 1 N N S -25.465 -35.061 5.487  3.882  -0.194 -0.501 ALA 3 CA   polymer 1 1 11 ? ? ? 
PRD_000990 C7  C7  C 0 1 N N N -25.683 -36.064 4.359  2.730  0.479  0.198  ALA 3 C    polymer 1 1 12 ? ? ? 
PRD_000990 O4  O4  O 0 1 N N N -26.778 -36.602 4.197  2.916  1.081  1.234  ALA 3 O    polymer 1 1 13 ? ? ? 
PRD_000990 C8  C8  C 0 1 N N N -25.199 -35.783 6.799  3.607  -1.695 -0.610 ALA 3 CB   polymer 1 1 14 ? ? ? 
PRD_000990 N3  N3  N 0 1 N N N -24.633 -36.310 3.582  1.491  0.413  -0.329 VAL 4 N    polymer 1 1 15 ? ? ? 
PRD_000990 C9  C9  C 0 1 N N S -24.707 -37.249 2.469  0.370  1.067  0.351  VAL 4 CA   polymer 1 1 16 ? ? ? 
PRD_000990 C10 C10 C 0 1 N N N -23.934 -38.525 2.785  -0.918 0.383  -0.032 VAL 4 C    polymer 1 1 17 ? ? ? 
PRD_000990 O5  O5  O 0 1 N N N -22.741 -38.481 3.084  -0.969 -0.294 -1.036 VAL 4 O    polymer 1 1 18 ? ? ? 
PRD_000990 C11 C11 C 0 1 N N N -24.153 -36.631 1.172  0.309  2.538  -0.066 VAL 4 CB   polymer 1 1 19 ? ? ? 
PRD_000990 C12 C12 C 0 1 N N N -23.857 -35.153 1.372  1.573  3.256  0.411  VAL 4 CG1  polymer 1 1 20 ? ? ? 
PRD_000990 C13 C13 C 0 1 N N N -22.905 -37.375 0.721  0.213  2.633  -1.590 VAL 4 CG2  polymer 1 1 21 ? ? ? 
PRD_000990 N4  N4  N 0 1 N N N -24.623 -39.660 2.718  -2.011 0.524  0.743  ALC 5 N    polymer 1 1 22 ? ? ? 
PRD_000990 C14 C14 C 0 1 N N S -24.007 -40.942 2.998  -3.236 -0.214 0.424  ALC 5 CA   polymer 1 1 23 ? ? ? 
PRD_000990 C15 C15 C 0 1 N N N -23.138 -41.359 1.818  -4.426 0.519  0.987  ALC 5 C    polymer 1 1 24 ? ? ? 
PRD_000990 O6  O6  O 0 1 N N N -23.496 -40.983 0.484  -4.267 1.556  1.595  ALC 5 O    polymer 1 1 25 ? ? ? 
PRD_000990 C16 C16 C 0 1 N N N -25.092 -41.977 3.271  -3.162 -1.614 1.037  ALC 5 CB   polymer 1 1 26 ? ? ? 
PRD_000990 C17 C17 C 0 1 N N N -26.021 -41.513 4.386  -2.029 -2.402 0.375  ALC 5 CG   polymer 1 1 27 ? ? ? 
PRD_000990 C18 C18 C 0 1 N N N -26.526 -42.723 5.163  -1.874 -3.755 1.072  ALC 5 CD2  polymer 1 1 28 ? ? ? 
PRD_000990 C19 C19 C 0 1 N N N -27.567 -42.310 6.196  -0.742 -4.543 0.410  ALC 5 CE2  polymer 1 1 29 ? ? ? 
PRD_000990 C20 C20 C 0 1 N N N -27.105 -41.076 6.961  -1.071 -4.765 -1.067 ALC 5 CZ   polymer 1 1 30 ? ? ? 
PRD_000990 C21 C21 C 0 1 N N N -25.607 -40.860 6.783  -1.226 -3.412 -1.764 ALC 5 CE1  polymer 1 1 31 ? ? ? 
PRD_000990 C22 C22 C 0 1 N N N -25.262 -40.581 5.324  -2.359 -2.624 -1.102 ALC 5 CD1  polymer 1 1 32 ? ? ? 
PRD_000990 N5  N5  N 0 1 N N N -22.056 -42.076 2.105  -5.667 0.022  0.814  HSO 6 N    polymer 1 1 33 ? ? ? 
PRD_000990 C23 C23 C 0 1 N N S -21.144 -42.536 1.065  -6.824 0.734  1.362  HSO 6 CA   polymer 1 1 34 ? ? ? 
PRD_000990 C24 C24 C 0 1 N N N -19.784 -41.849 1.203  -8.073 0.372  0.557  HSO 6 CB   polymer 1 1 35 ? ? ? 
PRD_000990 C25 C25 C 0 1 Y N N -19.783 -40.418 0.763  -7.925 0.877  -0.855 HSO 6 CG   polymer 1 1 36 ? ? ? 
PRD_000990 N6  N6  N 1 1 Y N N -18.699 -39.585 0.941  -7.477 0.170  -1.903 HSO 6 ND1  polymer 1 1 37 ? ? ? 
PRD_000990 C26 C26 C 0 1 Y N N -20.733 -39.672 0.152  -8.226 2.116  -1.288 HSO 6 CD2  polymer 1 1 38 ? ? ? 
PRD_000990 C27 C27 C 0 1 Y N N -18.982 -38.388 0.459  -7.483 0.925  -2.967 HSO 6 CE1  polymer 1 1 39 ? ? ? 
PRD_000990 N7  N7  N 0 1 Y N N -20.211 -38.414 -0.026 -7.944 2.148  -2.627 HSO 6 NE2  polymer 1 1 40 ? ? ? 
PRD_000990 C28 C28 C 0 1 N N N -20.972 -44.051 1.113  -7.022 0.339  2.802  HSO 6 C    polymer 1 1 41 ? ? ? 
PRD_000990 O7  O7  O 0 1 N N N -21.343 -44.757 0.175  -6.274 -0.456 3.318  HSO 6 O    polymer 1 1 42 ? ? ? 
PRD_000990 H1  H1  H 0 1 N N N -27.202 -27.790 5.414  11.197 -1.356 -1.271 ACE 1 H1   polymer 1 1 43 ? ? ? 
PRD_000990 H2  H2  H 0 1 N N N -26.696 -28.528 3.856  11.005 0.357  -1.715 ACE 1 H2   polymer 1 1 44 ? ? ? 
PRD_000990 H3  H3  H 0 1 N N N -28.409 -28.053 4.110  12.034 -0.095 -0.335 ACE 1 H3   polymer 1 1 45 ? ? ? 
PRD_000990 H4  H4  H 0 1 N N N -27.889 -30.912 3.425  8.627  0.284  -1.407 SER 2 H    polymer 1 1 46 ? ? ? 
PRD_000990 H5  H5  H 0 1 N N N -28.038 -32.020 6.211  7.653  -0.554 1.216  SER 2 HA   polymer 1 1 47 ? ? ? 
PRD_000990 H6  H6  H 0 1 N N N -29.688 -33.427 5.597  6.731  1.635  1.805  SER 2 HB2  polymer 1 1 48 ? ? ? 
PRD_000990 H7  H7  H 0 1 N N N -29.922 -32.290 4.226  8.488  1.788  1.570  SER 2 HB3  polymer 1 1 49 ? ? ? 
PRD_000990 H8  H8  H 0 1 N N N -29.687 -34.483 3.545  7.282  3.483  0.395  SER 2 HG   polymer 1 1 50 ? ? ? 
PRD_000990 H9  H9  H 0 1 N N N -27.320 -34.380 6.289  5.065  0.198  1.218  ALA 3 H    polymer 1 1 51 ? ? ? 
PRD_000990 H10 H10 H 0 1 N N N -24.574 -34.465 5.242  3.998  0.228  -1.500 ALA 3 HA   polymer 1 1 52 ? ? ? 
PRD_000990 H11 H11 H 0 1 N N N -24.337 -36.455 6.680  3.492  -2.116 0.389  ALA 3 HB1  polymer 1 1 53 ? ? ? 
PRD_000990 H12 H12 H 0 1 N N N -24.983 -35.045 7.586  2.692  -1.856 -1.180 ALA 3 HB2  polymer 1 1 54 ? ? ? 
PRD_000990 H13 H13 H 0 1 N N N -26.086 -36.370 7.081  4.441  -2.182 -1.115 ALA 3 HB3  polymer 1 1 55 ? ? ? 
PRD_000990 H14 H14 H 0 1 N N N -23.770 -35.839 3.765  1.341  -0.068 -1.158 VAL 4 H    polymer 1 1 56 ? ? ? 
PRD_000990 H15 H15 H 0 1 N N N -25.759 -37.519 2.295  0.510  1.000  1.429  VAL 4 HA   polymer 1 1 57 ? ? ? 
PRD_000990 H16 H16 H 0 1 N N N -24.919 -36.730 0.389  -0.566 3.007  0.383  VAL 4 HB   polymer 1 1 58 ? ? ? 
PRD_000990 H17 H17 H 0 0 N N N -23.463 -34.728 0.437  2.439  2.855  -0.116 VAL 4 HG11 polymer 1 1 59 ? ? ? 
PRD_000990 H18 H18 H 0 0 N N N -24.783 -34.628 1.652  1.484  4.323  0.206  VAL 4 HG12 polymer 1 1 60 ? ? ? 
PRD_000990 H19 H19 H 0 0 N N N -23.112 -35.033 2.172  1.697  3.101  1.483  VAL 4 HG13 polymer 1 1 61 ? ? ? 
PRD_000990 H20 H20 H 0 0 N N N -22.522 -36.922 -0.205 -0.687 2.121  -1.930 VAL 4 HG21 polymer 1 1 62 ? ? ? 
PRD_000990 H21 H21 H 0 0 N N N -22.136 -37.311 1.505  0.170  3.681  -1.887 VAL 4 HG22 polymer 1 1 63 ? ? ? 
PRD_000990 H22 H22 H 0 0 N N N -23.154 -38.431 0.537  1.089  2.164  -2.039 VAL 4 HG23 polymer 1 1 64 ? ? ? 
PRD_000990 H23 H23 H 0 1 N N N -25.591 -39.629 2.468  -1.988 1.115  1.513  ALC 5 H    polymer 1 1 65 ? ? ? 
PRD_000990 H24 H24 H 0 1 N N N -23.370 -40.858 3.891  -3.338 -0.297 -0.658 ALC 5 HA   polymer 1 1 66 ? ? ? 
PRD_000990 H25 H25 H 0 1 N N N -25.680 -42.132 2.354  -2.970 -1.532 2.107  ALC 5 HB2  polymer 1 1 67 ? ? ? 
PRD_000990 H26 H26 H 0 1 N N N -24.619 -42.925 3.568  -4.107 -2.132 0.876  ALC 5 HB3  polymer 1 1 68 ? ? ? 
PRD_000990 H27 H27 H 0 1 N N N -26.876 -40.976 3.950  -1.099 -1.841 0.460  ALC 5 HG   polymer 1 1 69 ? ? ? 
PRD_000990 H28 H28 H 0 0 N N N -26.979 -43.438 4.461  -1.640 -3.596 2.125  ALC 5 HD23 polymer 1 1 70 ? ? ? 
PRD_000990 H29 H29 H 0 0 N N N -25.679 -43.200 5.677  -2.805 -4.316 0.988  ALC 5 HD22 polymer 1 1 71 ? ? ? 
PRD_000990 H30 H30 H 0 0 N N N -28.514 -42.084 5.684  0.189  -3.981 0.495  ALC 5 HE23 polymer 1 1 72 ? ? ? 
PRD_000990 H31 H31 H 0 0 N N N -27.721 -43.137 6.904  -0.631 -5.506 0.907  ALC 5 HE22 polymer 1 1 73 ? ? ? 
PRD_000990 H32 H32 H 0 1 N N N -27.644 -40.195 6.584  -0.264 -5.326 -1.539 ALC 5 HZ3  polymer 1 1 74 ? ? ? 
PRD_000990 H33 H33 H 0 1 N N N -27.326 -41.211 8.030  -2.002 -5.326 -1.151 ALC 5 HZ2  polymer 1 1 75 ? ? ? 
PRD_000990 H34 H34 H 0 0 N N N -25.292 -40.003 7.397  -0.296 -2.851 -1.680 ALC 5 HE13 polymer 1 1 76 ? ? ? 
PRD_000990 H35 H35 H 0 0 N N N -25.072 -41.763 7.112  -1.461 -3.570 -2.817 ALC 5 HE12 polymer 1 1 77 ? ? ? 
PRD_000990 H36 H36 H 0 0 N N N -24.182 -40.727 5.177  -3.289 -3.185 -1.187 ALC 5 HD12 polymer 1 1 78 ? ? ? 
PRD_000990 H37 H37 H 0 0 N N N -25.527 -39.540 5.086  -2.469 -1.660 -1.599 ALC 5 HD13 polymer 1 1 79 ? ? ? 
PRD_000990 H38 H38 H 0 1 N N N -21.863 -42.306 3.059  -5.794 -0.808 0.328  HSO 6 H2   polymer 1 1 80 ? ? ? 
PRD_000990 H39 H39 H 0 1 N N N -21.561 -42.271 0.082  -6.651 1.809  1.300  HSO 6 HA   polymer 1 1 81 ? ? ? 
PRD_000990 H40 H40 H 0 1 N N N -19.482 -41.887 2.260  -8.196 -0.711 0.544  HSO 6 HB1  polymer 1 1 82 ? ? ? 
PRD_000990 H41 H41 H 0 1 N N N -19.053 -42.400 0.593  -8.948 0.831  1.017  HSO 6 HB2  polymer 1 1 83 ? ? ? 
PRD_000990 H42 H42 H 0 1 N N N -17.833 -39.846 1.368  -7.192 -0.757 -1.874 HSO 6 HD1  polymer 1 1 84 ? ? ? 
PRD_000990 H43 H43 H 0 1 N N N -21.718 -40.004 -0.141 -8.616 2.929  -0.693 HSO 6 HD2  polymer 1 1 85 ? ? ? 
PRD_000990 H44 H44 H 0 1 N N N -18.321 -37.534 0.461  -7.173 0.621  -3.956 HSO 6 HE1  polymer 1 1 86 ? ? ? 
PRD_000990 H45 H45 H 0 1 N N N -20.684 -37.643 -0.453 -8.056 2.906  -3.221 HSO 6 HE2  polymer 1 1 87 ? ? ? 
PRD_000990 H46 H46 H 0 1 N N N -20.520 -44.510 1.980  -7.833 0.766  3.373  HSO 6 H    polymer 1 1 88 ? ? ? 
# 
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_000990 C1  O1  DOUB N N 1  
PRD_000990 C1  C2  SING N N 2  
PRD_000990 C2  H1  SING N N 3  
PRD_000990 C2  H2  SING N N 4  
PRD_000990 C2  H3  SING N N 5  
PRD_000990 N1  C3  SING N N 6  
PRD_000990 N1  H4  SING N N 7  
PRD_000990 C3  C4  SING N N 8  
PRD_000990 C3  C5  SING N N 9  
PRD_000990 C3  H5  SING N N 10 
PRD_000990 C4  O2  DOUB N N 11 
PRD_000990 C5  O3  SING N N 12 
PRD_000990 C5  H6  SING N N 13 
PRD_000990 C5  H7  SING N N 14 
PRD_000990 O3  H8  SING N N 15 
PRD_000990 N2  C6  SING N N 16 
PRD_000990 N2  H9  SING N N 17 
PRD_000990 C6  C7  SING N N 18 
PRD_000990 C6  C8  SING N N 19 
PRD_000990 C6  H10 SING N N 20 
PRD_000990 C7  O4  DOUB N N 21 
PRD_000990 C8  H11 SING N N 22 
PRD_000990 C8  H12 SING N N 23 
PRD_000990 C8  H13 SING N N 24 
PRD_000990 N3  C9  SING N N 25 
PRD_000990 N3  H14 SING N N 26 
PRD_000990 C9  C10 SING N N 27 
PRD_000990 C9  C11 SING N N 28 
PRD_000990 C9  H15 SING N N 29 
PRD_000990 C10 O5  DOUB N N 30 
PRD_000990 C11 C12 SING N N 31 
PRD_000990 C11 C13 SING N N 32 
PRD_000990 C11 H16 SING N N 33 
PRD_000990 C12 H17 SING N N 34 
PRD_000990 C12 H18 SING N N 35 
PRD_000990 C12 H19 SING N N 36 
PRD_000990 C13 H20 SING N N 37 
PRD_000990 C13 H21 SING N N 38 
PRD_000990 C13 H22 SING N N 39 
PRD_000990 N4  C14 SING N N 40 
PRD_000990 N4  H23 SING N N 41 
PRD_000990 C14 C15 SING N N 42 
PRD_000990 C14 C16 SING N N 43 
PRD_000990 C14 H24 SING N N 44 
PRD_000990 C15 O6  DOUB N N 45 
PRD_000990 C16 C17 SING N N 46 
PRD_000990 C16 H25 SING N N 47 
PRD_000990 C16 H26 SING N N 48 
PRD_000990 C17 C18 SING N N 49 
PRD_000990 C17 C22 SING N N 50 
PRD_000990 C17 H27 SING N N 51 
PRD_000990 C18 C19 SING N N 52 
PRD_000990 C18 H28 SING N N 53 
PRD_000990 C18 H29 SING N N 54 
PRD_000990 C19 C20 SING N N 55 
PRD_000990 C19 H30 SING N N 56 
PRD_000990 C19 H31 SING N N 57 
PRD_000990 C20 C21 SING N N 58 
PRD_000990 C20 H32 SING N N 59 
PRD_000990 C20 H33 SING N N 60 
PRD_000990 C21 C22 SING N N 61 
PRD_000990 C21 H34 SING N N 62 
PRD_000990 C21 H35 SING N N 63 
PRD_000990 C22 H36 SING N N 64 
PRD_000990 C22 H37 SING N N 65 
PRD_000990 N5  C23 SING N N 66 
PRD_000990 N5  H38 SING N N 67 
PRD_000990 C23 C24 SING N N 68 
PRD_000990 C23 C28 SING N N 69 
PRD_000990 C23 H39 SING N N 70 
PRD_000990 C24 C25 SING N N 71 
PRD_000990 C24 H40 SING N N 72 
PRD_000990 C24 H41 SING N N 73 
PRD_000990 C25 N6  SING Y N 74 
PRD_000990 C25 C26 DOUB Y N 75 
PRD_000990 N6  C27 DOUB Y N 76 
PRD_000990 N6  H42 SING N N 77 
PRD_000990 C26 N7  SING Y N 78 
PRD_000990 C26 H43 SING N N 79 
PRD_000990 C27 N7  SING Y N 80 
PRD_000990 C27 H44 SING N N 81 
PRD_000990 N7  H45 SING N N 82 
PRD_000990 C28 O7  DOUB N N 83 
PRD_000990 C28 H46 SING N N 84 
PRD_000990 C1  N1  SING N N 85 
PRD_000990 C4  N2  SING N N 86 
PRD_000990 C7  N3  SING N N 87 
PRD_000990 C10 N4  SING N N 88 
PRD_000990 C15 N5  SING N N 89 
# 
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_000990 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C=O)Cc1cnc[nH+]1)CC2CCCCC2)C(C)C)C)CO)C"                                                                                                                                                                                                  
PRD_000990 InChI            InChI                1.03  "InChI=1S/C28H45N7O7/c1-16(2)24(35-25(39)17(3)31-27(41)23(14-37)32-18(4)38)28(42)34-22(10-19-8-6-5-7-9-19)26(40)33-21(13-36)11-20-12-29-15-30-20/h12-13,15-17,19,21-24,37H,5-11,14H2,1-4H3,(H,29,30)(H,31,41)(H,32,38)(H,33,40)(H,34,42)(H,35,39)/p+1/t17-,21-,22-,23-,24+/m0/s1" 
PRD_000990 InChIKey         InChI                1.03  SENRSUXIIOUWCL-DROZZWDISA-O                                                                                                                                                                                                                                                       
PRD_000990 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O"                                                                                                                                                                         
PRD_000990 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](C)NC(=O)[CH](CO)NC(C)=O)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C=O"                                                                                                                                                                                
PRD_000990 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C=O)NC(=O)[C@H](CO)NC(=O)C"                                                                                                                                                                       
PRD_000990 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(Cc2c[nH]c[nH+]2)C=O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C"                                                                                                                                                                                               
# 
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_000990 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-seryl-L-alanyl-L-valyl-3-cyclohexyl-N-[(2S)-1-(1H-imidazol-3-ium-4-yl)-3-oxopropan-2-yl]-L-alaninamide"                                                                                                           
PRD_000990 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-oxidanyl-propanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-3-ium-4-yl)-3-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide" 
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