data_PRDCC_000555
# 
_chem_comp.id                                    PRD_000555 
_chem_comp.name                                  "AERUGINOSIN 298-A" 
_chem_comp.formula                               "C30 H48 N6 O7" 
_chem_comp.formula_weight                        604.738 
_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_000555 O1  O1  O 0 1 N N N 13.094 -17.697 23.835 -3.560  -1.976 1.854  34H 1 O4   polymer 1 1 1  ? ? ? 
PRD_000555 C1  C1  C 0 1 Y N N 15.602 -20.359 24.510 -6.587  -0.220 0.020  34H 1 C9   polymer 1 1 2  ? ? ? 
PRD_000555 C2  C2  C 0 1 Y N N 15.995 -20.508 25.818 -7.916  -0.286 0.392  34H 1 C8   polymer 1 1 3  ? ? ? 
PRD_000555 C3  C3  C 0 1 Y N N 15.068 -20.723 26.755 -8.452  -1.486 0.836  34H 1 C7   polymer 1 1 4  ? ? ? 
PRD_000555 C4  C4  C 0 1 Y N N 13.742 -20.812 26.421 -7.652  -2.617 0.905  34H 1 C6   polymer 1 1 5  ? ? ? 
PRD_000555 C5  C5  C 0 1 Y N N 13.354 -20.706 25.121 -6.324  -2.546 0.532  34H 1 C5   polymer 1 1 6  ? ? ? 
PRD_000555 C6  C6  C 0 1 Y N N 14.269 -20.383 24.194 -5.793  -1.350 0.084  34H 1 C4   polymer 1 1 7  ? ? ? 
PRD_000555 O2  O2  O 0 1 N N N 15.406 -20.917 28.112 -9.759  -1.553 1.203  34H 1 O3   polymer 1 1 8  ? ? ? 
PRD_000555 C7  C7  C 0 1 N N N 13.791 -19.843 22.873 -4.344  -1.276 -0.322 34H 1 C3   polymer 1 1 9  ? ? ? 
PRD_000555 C8  C8  C 0 1 N N R 13.818 -18.307 22.736 -3.490  -0.918 0.896  34H 1 C2   polymer 1 1 10 ? ? ? 
PRD_000555 C9  C9  C 0 1 N N N 15.236 -17.781 22.754 -2.059  -0.723 0.467  34H 1 C1   polymer 1 1 11 ? ? ? 
PRD_000555 O3  O3  O 0 1 N N N 16.115 -18.127 21.955 -1.198  -1.479 0.865  34H 1 O1   polymer 1 1 12 ? ? ? 
PRD_000555 N1  N1  N 0 1 N N N 15.422 -16.873 23.701 -1.735  0.291  -0.360 LEU 2 N    polymer 1 1 13 ? ? ? 
PRD_000555 C10 C10 C 0 1 N N S 16.566 -16.038 24.045 -0.331  0.548  -0.690 LEU 2 CA   polymer 1 1 14 ? ? ? 
PRD_000555 C11 C11 C 0 1 N N N 16.445 -14.947 23.015 -0.143  2.015  -0.979 LEU 2 C    polymer 1 1 15 ? ? ? 
PRD_000555 O4  O4  O 0 1 N N N 15.451 -14.204 23.115 -1.109  2.740  -1.089 LEU 2 O    polymer 1 1 16 ? ? ? 
PRD_000555 C12 C12 C 0 1 N N N 17.767 -16.950 24.218 0.060   -0.268 -1.923 LEU 2 CB   polymer 1 1 17 ? ? ? 
PRD_000555 C13 C13 C 0 1 N N N 17.658 -17.686 25.547 -0.908  0.039  -3.067 LEU 2 CG   polymer 1 1 18 ? ? ? 
PRD_000555 C14 C14 C 0 1 N N N 18.588 -17.049 26.554 -0.583  1.413  -3.655 LEU 2 CD1  polymer 1 1 19 ? ? ? 
PRD_000555 C15 C15 C 0 1 N N N 16.243 -17.585 26.122 -0.768  -1.028 -4.155 LEU 2 CD2  polymer 1 1 20 ? ? ? 
PRD_000555 O5  O5  O 0 1 N N N 15.522 -13.947 19.768 1.604   1.171  1.093  PRJ 3 O    polymer 1 1 21 ? ? ? 
PRD_000555 N2  N2  N 0 1 N N N 17.262 -14.761 21.976 1.098   2.522  -1.114 PRJ 3 N    polymer 1 1 22 ? ? ? 
PRD_000555 C16 C16 C 0 1 N N N 16.007 -13.108 20.529 2.478   1.052  0.261  PRJ 3 C    polymer 1 1 23 ? ? ? 
PRD_000555 C17 C17 C 0 1 N N S 17.151 -13.511 21.311 2.357   1.756  -1.065 PRJ 3 CA   polymer 1 1 24 ? ? ? 
PRD_000555 C18 C18 C 0 1 N N N 18.536 -13.275 20.659 3.512   2.768  -1.231 PRJ 3 CB   polymer 1 1 25 ? ? ? 
PRD_000555 C19 C19 C 0 1 N N S 19.539 -14.175 21.363 2.859   4.110  -0.779 PRJ 3 CG   polymer 1 1 26 ? ? ? 
PRD_000555 C20 C20 C 0 1 N N N 20.841 -14.395 20.604 2.845   4.095  0.751  PRJ 3 C11  polymer 1 1 27 ? ? ? 
PRD_000555 C21 C21 C 0 1 N N N 20.607 -15.131 19.215 1.874   5.141  1.292  PRJ 3 C12  polymer 1 1 28 ? ? ? 
PRD_000555 C22 C22 C 0 1 N N R 19.730 -16.368 19.498 0.461   4.795  0.810  PRJ 3 C13  polymer 1 1 29 ? ? ? 
PRD_000555 C23 C23 C 0 1 N N N 18.328 -16.047 20.146 0.436   4.881  -0.716 PRJ 3 C14  polymer 1 1 30 ? ? ? 
PRD_000555 C24 C24 C 0 1 N N S 18.518 -15.334 21.587 1.434   3.930  -1.342 PRJ 3 CD   polymer 1 1 31 ? ? ? 
PRD_000555 O6  O6  O 0 1 N N N 20.409 -17.461 20.107 -0.476  5.723  1.360  PRJ 3 O2   polymer 1 1 32 ? ? ? 
PRD_000555 O7  O7  O 0 1 N N N 15.761 -11.052 17.937 5.621   0.883  2.464  OAR 4 OH1  polymer 1 1 33 ? ? ? 
PRD_000555 N3  N3  N 0 1 N N N 15.461 -11.891 20.571 3.558   0.290  0.524  OAR 4 N    polymer 1 1 34 ? ? ? 
PRD_000555 N4  N4  N 0 1 N N N 11.498 -12.160 23.680 4.179   -4.824 -0.325 OAR 4 N2   polymer 1 1 35 ? ? ? 
PRD_000555 N5  N5  N 0 1 N N N 10.157 -12.834 25.468 5.974   -6.276 -0.092 OAR 4 N3   polymer 1 1 36 ? ? ? 
PRD_000555 N6  N6  N 0 1 N N N 10.367 -10.548 25.008 4.211   -6.920 -1.455 OAR 4 N4   polymer 1 1 37 ? ? ? 
PRD_000555 C25 C25 C 0 1 N N S 14.254 -11.607 19.907 3.676   -0.395 1.813  OAR 4 C1   polymer 1 1 38 ? ? ? 
PRD_000555 C26 C26 C 0 1 N N N 13.209 -10.809 20.739 4.580   -1.620 1.660  OAR 4 C2   polymer 1 1 39 ? ? ? 
PRD_000555 C27 C27 C 0 1 N N N 13.174 -11.783 21.908 3.914   -2.631 0.724  OAR 4 C3   polymer 1 1 40 ? ? ? 
PRD_000555 C28 C28 C 0 1 N N N 12.218 -11.100 22.929 4.817   -3.856 0.571  OAR 4 C4   polymer 1 1 41 ? ? ? 
PRD_000555 C29 C29 C 0 1 N N N 10.674 -11.833 24.720 4.809   -6.011 -0.614 OAR 4 C5   polymer 1 1 42 ? ? ? 
PRD_000555 C30 C30 C 0 1 N N N 14.551 -10.698 18.713 4.282   0.560  2.844  OAR 4 C6   polymer 1 1 43 ? ? ? 
PRD_000555 H1  H1  H 0 1 N N N 16.341 -20.223 23.734 -6.169  0.714  -0.326 34H 1 H9   polymer 1 1 44 ? ? ? 
PRD_000555 H2  H2  H 0 1 N N N 17.040 -20.452 26.085 -8.536  0.596  0.338  34H 1 H8   polymer 1 1 45 ? ? ? 
PRD_000555 H3  H3  H 0 1 N N N 13.002 -20.967 27.192 -8.067  -3.552 1.251  34H 1 H6   polymer 1 1 46 ? ? ? 
PRD_000555 H4  H4  H 0 1 N N N 12.326 -20.879 24.840 -5.700  -3.426 0.586  34H 1 H5   polymer 1 1 47 ? ? ? 
PRD_000555 H5  H5  H 0 1 N N N 14.615 -21.054 28.620 -10.359 -1.780 0.480  34H 1 HO3  polymer 1 1 48 ? ? ? 
PRD_000555 H6  H6  H 0 1 N N N 12.754 -20.179 22.725 -4.027  -2.241 -0.717 34H 1 H31  polymer 1 1 49 ? ? ? 
PRD_000555 H7  H7  H 0 1 N N N 14.429 -20.265 22.083 -4.221  -0.511 -1.089 34H 1 H32  polymer 1 1 50 ? ? ? 
PRD_000555 H8  H8  H 0 1 N N N 12.199 -18.015 23.841 -3.243  -2.828 1.523  34H 1 H4   polymer 1 1 51 ? ? ? 
PRD_000555 H9  H9  H 0 1 N Y N 13.347 -18.032 21.781 -3.864  0.003  1.344  34H 1 H2   polymer 1 1 52 ? ? ? 
PRD_000555 H10 H10 H 0 1 N N N 14.627 -16.734 24.291 -2.432  0.851  -0.736 LEU 2 H    polymer 1 1 53 ? ? ? 
PRD_000555 H11 H11 H 0 1 N N N 16.365 -15.582 25.026 0.298   0.260  0.152  LEU 2 HA   polymer 1 1 54 ? ? ? 
PRD_000555 H12 H12 H 0 1 N N N 17.795 -17.680 23.396 1.074   -0.007 -2.225 LEU 2 HB2  polymer 1 1 55 ? ? ? 
PRD_000555 H13 H13 H 0 1 N N N 18.688 -16.349 24.206 0.015   -1.331 -1.685 LEU 2 HB3  polymer 1 1 56 ? ? ? 
PRD_000555 H14 H14 H 0 1 N N N 17.925 -18.744 25.408 -1.930  0.039  -2.688 LEU 2 HG   polymer 1 1 57 ? ? ? 
PRD_000555 H15 H15 H 0 0 N N N 18.509 -17.580 27.514 -1.233  1.607  -4.509 LEU 2 HD11 polymer 1 1 58 ? ? ? 
PRD_000555 H16 H16 H 0 0 N N N 19.623 -17.108 26.186 -0.740  2.180  -2.897 LEU 2 HD12 polymer 1 1 59 ? ? ? 
PRD_000555 H17 H17 H 0 0 N N N 18.309 -15.994 26.695 0.458   1.432  -3.980 LEU 2 HD13 polymer 1 1 60 ? ? ? 
PRD_000555 H18 H18 H 0 0 N N N 16.196 -18.125 27.079 -1.000  -2.007 -3.736 LEU 2 HD21 polymer 1 1 61 ? ? ? 
PRD_000555 H19 H19 H 0 0 N N N 15.988 -16.527 26.285 -1.458  -0.809 -4.970 LEU 2 HD22 polymer 1 1 62 ? ? ? 
PRD_000555 H20 H20 H 0 0 N N N 15.527 -18.030 25.415 0.254   -1.028 -4.534 LEU 2 HD23 polymer 1 1 63 ? ? ? 
PRD_000555 H21 H21 H 0 1 N N N 17.157 -12.784 22.137 2.379   1.027  -1.875 PRJ 3 HA   polymer 1 1 64 ? ? ? 
PRD_000555 H22 H22 H 0 1 N N N 18.494 -13.526 19.589 4.350   2.508  -0.584 PRJ 3 HB2  polymer 1 1 65 ? ? ? 
PRD_000555 H23 H23 H 0 1 N N N 18.831 -12.222 20.777 3.830   2.824  -2.272 PRJ 3 HB3  polymer 1 1 66 ? ? ? 
PRD_000555 H24 H24 H 0 1 N N N 19.776 -13.735 22.343 3.363   4.984  -1.191 PRJ 3 HG2  polymer 1 1 67 ? ? ? 
PRD_000555 H25 H25 H 0 1 N N N 21.310 -13.418 20.413 2.539   3.108  1.098  PRJ 3 H11  polymer 1 1 68 ? ? ? 
PRD_000555 H26 H26 H 0 0 N N N 21.512 -15.009 21.222 3.847   4.310  1.122  PRJ 3 H11A polymer 1 1 69 ? ? ? 
PRD_000555 H27 H27 H 0 1 N N N 20.094 -14.457 18.513 1.900   5.137  2.381  PRJ 3 H12  polymer 1 1 70 ? ? ? 
PRD_000555 H28 H28 H 0 0 N N N 21.571 -15.442 18.786 2.155   6.127  0.921  PRJ 3 H12A polymer 1 1 71 ? ? ? 
PRD_000555 H29 H29 H 0 1 N N N 19.465 -16.730 18.494 0.204   3.783  1.125  PRJ 3 H13  polymer 1 1 72 ? ? ? 
PRD_000555 H30 H30 H 0 1 N N N 17.767 -15.374 19.480 -0.564  4.630  -1.071 PRJ 3 H14  polymer 1 1 73 ? ? ? 
PRD_000555 H31 H31 H 0 0 N N N 17.767 -16.984 20.277 0.677   5.900  -1.020 PRJ 3 H14A polymer 1 1 74 ? ? ? 
PRD_000555 H32 H32 H 0 1 N N N 18.902 -16.059 22.320 1.463   4.105  -2.417 PRJ 3 HD2  polymer 1 1 75 ? ? ? 
PRD_000555 H33 H33 H 0 1 N N N 19.799 -18.176 20.245 -0.500  5.731  2.327  PRJ 3 HO2  polymer 1 1 76 ? ? ? 
PRD_000555 H34 H34 H 0 1 N N N 15.868 -10.439 17.219 6.068   1.486  3.074  OAR 4 HO1  polymer 1 1 77 ? ? ? 
PRD_000555 H35 H35 H 0 0 N N N 15.919 -11.166 21.085 4.258   0.194  -0.142 OAR 4 HN12 polymer 1 1 78 ? ? ? 
PRD_000555 H36 H36 H 0 1 N N N 11.617 -13.119 23.423 3.313   -4.628 -0.714 OAR 4 HN2  polymer 1 1 79 ? ? ? 
PRD_000555 H37 H37 H 0 1 N N N 9.567  -12.490 26.198 6.418   -7.114 -0.296 OAR 4 HN3  polymer 1 1 80 ? ? ? 
PRD_000555 H38 H38 H 0 0 N N N 9.758  -10.339 25.773 3.344   -6.723 -1.844 OAR 4 HN41 polymer 1 1 81 ? ? ? 
PRD_000555 H39 H39 H 0 0 N N N 10.749 -9.807  24.456 4.655   -7.758 -1.660 OAR 4 HN42 polymer 1 1 82 ? ? ? 
PRD_000555 H40 H40 H 0 1 N N N 13.782 -12.532 19.544 2.688   -0.712 2.148  OAR 4 H1   polymer 1 1 83 ? ? ? 
PRD_000555 H41 H41 H 0 1 N N N 13.567 -9.809  21.027 5.538   -1.314 1.241  OAR 4 H21  polymer 1 1 84 ? ? ? 
PRD_000555 H42 H42 H 0 1 N N N 12.238 -10.718 20.230 4.739   -2.079 2.636  OAR 4 H22  polymer 1 1 85 ? ? ? 
PRD_000555 H43 H43 H 0 1 N N N 12.778 -12.760 21.593 2.955   -2.937 1.143  OAR 4 H31  polymer 1 1 86 ? ? ? 
PRD_000555 H44 H44 H 0 1 N N N 14.178 -11.915 22.338 3.754   -2.173 -0.252 OAR 4 H32  polymer 1 1 87 ? ? ? 
PRD_000555 H45 H45 H 0 1 N N N 11.494 -10.467 22.394 4.977   -4.315 1.547  OAR 4 H41  polymer 1 1 88 ? ? ? 
PRD_000555 H46 H46 H 0 1 N N N 12.801 -10.481 23.627 5.776   -3.550 0.152  OAR 4 H42  polymer 1 1 89 ? ? ? 
PRD_000555 H47 H47 H 0 1 N N N 14.676 -9.672  19.089 4.288   0.081  3.823  OAR 4 H61  polymer 1 1 90 ? ? ? 
PRD_000555 H48 H48 H 0 1 N N N 13.687 -10.736 18.033 3.686   1.472  2.889  OAR 4 H62  polymer 1 1 91 ? ? ? 
# 
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_000555 C9  O3  DOUB N N 1  
PRD_000555 C9  C8  SING N N 2  
PRD_000555 C8  O1  SING N N 3  
PRD_000555 C8  C7  SING N N 4  
PRD_000555 C7  C6  SING N N 5  
PRD_000555 C6  C1  SING Y N 6  
PRD_000555 C6  C5  DOUB Y N 7  
PRD_000555 C3  C2  SING Y N 8  
PRD_000555 C3  C4  DOUB Y N 9  
PRD_000555 C3  O2  SING N N 10 
PRD_000555 C1  C2  DOUB Y N 11 
PRD_000555 C5  C4  SING Y N 12 
PRD_000555 C8  H9  SING N N 13 
PRD_000555 O1  H8  SING N N 14 
PRD_000555 C7  H6  SING N N 15 
PRD_000555 C7  H7  SING N N 16 
PRD_000555 C1  H1  SING N N 17 
PRD_000555 C5  H4  SING N N 18 
PRD_000555 C2  H2  SING N N 19 
PRD_000555 C4  H3  SING N N 20 
PRD_000555 O2  H5  SING N N 21 
PRD_000555 N1  C10 SING N N 22 
PRD_000555 N1  H10 SING N N 23 
PRD_000555 C10 C11 SING N N 24 
PRD_000555 C10 C12 SING N N 25 
PRD_000555 C10 H11 SING N N 26 
PRD_000555 C11 O4  DOUB N N 27 
PRD_000555 C12 C13 SING N N 28 
PRD_000555 C12 H12 SING N N 29 
PRD_000555 C12 H13 SING N N 30 
PRD_000555 C13 C14 SING N N 31 
PRD_000555 C13 C15 SING N N 32 
PRD_000555 C13 H14 SING N N 33 
PRD_000555 C14 H15 SING N N 34 
PRD_000555 C14 H16 SING N N 35 
PRD_000555 C14 H17 SING N N 36 
PRD_000555 C15 H18 SING N N 37 
PRD_000555 C15 H19 SING N N 38 
PRD_000555 C15 H20 SING N N 39 
PRD_000555 O5  C16 DOUB N N 40 
PRD_000555 C17 N2  SING N N 41 
PRD_000555 C24 N2  SING N N 42 
PRD_000555 C16 C17 SING N N 43 
PRD_000555 C18 C17 SING N N 44 
PRD_000555 C17 H21 SING N N 45 
PRD_000555 C18 C19 SING N N 46 
PRD_000555 C18 H22 SING N N 47 
PRD_000555 C18 H23 SING N N 48 
PRD_000555 C20 C19 SING N N 49 
PRD_000555 C19 C24 SING N N 50 
PRD_000555 C19 H24 SING N N 51 
PRD_000555 C21 C20 SING N N 52 
PRD_000555 C20 H25 SING N N 53 
PRD_000555 C20 H26 SING N N 54 
PRD_000555 C21 C22 SING N N 55 
PRD_000555 C21 H27 SING N N 56 
PRD_000555 C21 H28 SING N N 57 
PRD_000555 C22 O6  SING N N 58 
PRD_000555 C22 C23 SING N N 59 
PRD_000555 C22 H29 SING N N 60 
PRD_000555 C23 C24 SING N N 61 
PRD_000555 C23 H30 SING N N 62 
PRD_000555 C23 H31 SING N N 63 
PRD_000555 C24 H32 SING N N 64 
PRD_000555 O6  H33 SING N N 65 
PRD_000555 O7  C30 SING N N 66 
PRD_000555 O7  H34 SING N N 67 
PRD_000555 N3  C25 SING N N 68 
PRD_000555 N3  H35 SING N N 69 
PRD_000555 N4  C28 SING N N 70 
PRD_000555 N4  C29 SING N N 71 
PRD_000555 N4  H36 SING N N 72 
PRD_000555 N5  C29 DOUB N N 73 
PRD_000555 N5  H37 SING N N 74 
PRD_000555 N6  C29 SING N N 75 
PRD_000555 N6  H38 SING N N 76 
PRD_000555 N6  H39 SING N N 77 
PRD_000555 C25 C26 SING N N 78 
PRD_000555 C25 C30 SING N N 79 
PRD_000555 C25 H40 SING N N 80 
PRD_000555 C26 C27 SING N N 81 
PRD_000555 C26 H41 SING N N 82 
PRD_000555 C26 H42 SING N N 83 
PRD_000555 C27 C28 SING N N 84 
PRD_000555 C27 H43 SING N N 85 
PRD_000555 C27 H44 SING N N 86 
PRD_000555 C28 H45 SING N N 87 
PRD_000555 C28 H46 SING N N 88 
PRD_000555 C30 H47 SING N N 89 
PRD_000555 C30 H48 SING N N 90 
PRD_000555 C11 N2  SING N N 91 
PRD_000555 C9  N1  SING N N 92 
PRD_000555 C16 N3  SING N N 93 
# 
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_000555 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)N1C(C(=O)NC(CCCNC(=[N@H])N)CO)CC2CCC(O)CC12)CC(C)C)C(O)Cc3ccc(O)cc3"                                                                                                                                                                                             
PRD_000555 InChI            InChI                1.03  "InChI=1S/C30H48N6O7/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,17,19-20,22-26,37-40H,3-4,7,10-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19-,20+,22-,23?,24-,25?,26-/m1/s1" 
PRD_000555 InChIKey         InChI                1.03  ZRJNSRDWYFDFAT-VMXNYRENSA-N                                                                                                                                                                                                                                                   
PRD_000555 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N2[C@H]3C[C@H](O)CC[C@H]3C[C@H]2C(=O)N[C@H](CO)CCCNC(N)=N"                                                                                                                                                                       
PRD_000555 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](O)Cc1ccc(O)cc1)C(=O)N2[CH]3C[CH](O)CC[CH]3C[CH]2C(=O)N[CH](CO)CCCNC(N)=N"                                                                                                                                                                              
PRD_000555 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)CO)O)NC(=O)[C@@H](Cc3ccc(cc3)O)O"                                                                                                                                                                   
PRD_000555 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)N1C2CC(CCC2CC1C(=O)NC(CCCNC(=N)N)CO)O)NC(=O)C(Cc3ccc(cc3)O)O"                                                                                                                                                                                                   
# 
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_000555 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3aR,6R,7aR)-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-4-methylpentanoyl]octahydro-1H-indole-2-carboxamide (non-preferred name)" 
PRD_000555 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3aS,6R,7aS)-N-[(2S)-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-1-[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]-6-oxidanyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide" 
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