data_B93
# 
_chem_comp.id                                    B93 
_chem_comp.name                                  "(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H35 N7 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-05 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        593.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B93 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3KJN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
B93 C1   C1   C 0 1 N N N -11.917 36.542 37.459 4.496   -4.509 2.885  C1   B93 1  
B93 C2   C2   C 0 1 N N N -10.546 36.414 36.877 4.583   -3.433 1.833  C2   B93 2  
B93 O3   O3   O 0 1 N N N -10.337 36.786 35.732 5.116   -2.380 2.089  O3   B93 3  
B93 C4   C4   C 0 1 N N S -9.443  35.827 37.726 4.006   -3.671 0.462  C4   B93 4  
B93 C5   C5   C 0 1 N N N -8.536  34.985 36.846 4.925   -4.609 -0.323 C5   B93 5  
B93 C6   C6   C 0 1 N N N -7.195  34.901 37.517 4.288   -4.946 -1.647 C6   B93 6  
B93 O7   O7   O 0 1 N N N -6.757  35.699 38.329 4.919   -5.760 -2.507 O7   B93 7  
B93 O8   O8   O 0 1 N N N -6.503  33.822 37.107 3.209   -4.483 -1.933 O8   B93 8  
B93 N9   N9   N 0 1 N N N -10.081 34.993 38.727 3.889   -2.395 -0.248 N9   B93 9  
B93 C10  C10  C 0 1 N N N -10.083 35.360 40.054 2.802   -1.620 -0.066 C10  B93 10 
B93 O11  O11  O 0 1 N N N -9.528  36.351 40.511 1.920   -1.978 0.685  O11  B93 11 
B93 C12  C12  C 0 1 N N S -10.862 34.383 40.894 2.683   -0.307 -0.796 C12  B93 12 
B93 C13  C13  C 0 1 N N N -12.308 34.750 40.812 3.809   0.614  -0.384 C13  B93 13 
B93 C14  C14  C 0 1 N N N -12.988 35.362 41.789 3.729   1.388  0.666  C14  B93 14 
B93 C15  C15  C 0 1 N N N -14.444 35.658 41.607 4.899   2.276  1.004  C15  B93 15 
B93 C16  C16  C 0 1 N N N -14.861 37.111 41.523 4.673   3.666  0.406  C16  B93 16 
B93 C17  C17  C 0 1 N N N -14.059 37.903 40.507 5.798   4.602  0.853  C17  B93 17 
B93 C18  C18  C 0 1 N N N -14.527 39.344 40.489 5.572   5.992  0.255  C18  B93 18 
B93 C19  C19  C 0 1 N N N -16.002 39.407 40.127 5.566   5.896  -1.272 C19  B93 19 
B93 C20  C20  C 0 1 N N N -16.827 38.596 41.106 4.441   4.959  -1.719 C20  B93 20 
B93 C21  C21  C 0 1 N N N -16.336 37.165 41.161 4.667   3.569  -1.121 C21  B93 21 
B93 C22  C22  C 0 1 N N N -12.334 35.727 43.083 2.506   1.424  1.553  C22  B93 22 
B93 N23  N23  N 0 1 N N N -10.893 35.648 42.943 1.336   1.188  0.701  N23  B93 23 
B93 N24  N24  N 0 1 N N N -10.432 34.524 42.274 1.422   0.350  -0.437 N24  B93 24 
B93 C25  C25  C 0 1 N N N -9.162  34.240 42.712 0.217   0.329  -1.003 C25  B93 25 
B93 O26  O26  O 0 1 N N N -8.342  33.502 42.187 -0.091  -0.287 -2.004 O26  B93 26 
B93 N27  N27  N 0 1 N N N -8.974  35.042 43.809 -0.606  1.112  -0.270 N27  B93 27 
B93 C28  C28  C 0 1 N N N -7.668  35.253 44.396 -2.021  1.357  -0.557 C28  B93 28 
B93 C29  C29  C 0 1 N N N -7.553  34.531 45.723 -2.875  0.305  0.154  C29  B93 29 
B93 N30  N30  N 0 1 N N N -7.599  33.093 45.565 -4.291  0.549  -0.133 N30  B93 30 
B93 C31  C31  C 0 1 N N N -7.691  32.269 46.672 -5.234  -0.258 0.391  C31  B93 31 
B93 O32  O32  O 0 1 N N N -7.864  32.646 47.825 -4.910  -1.190 1.101  O32  B93 32 
B93 C33  C33  C 0 1 Y N N -7.546  30.832 46.379 -6.661  -0.012 0.102  C33  B93 33 
B93 C34  C34  C 0 1 Y N N -7.975  30.354 45.160 -7.032  1.059  -0.722 C34  B93 34 
B93 C35  C35  C 0 1 Y N N -7.869  29.024 44.809 -8.347  1.298  -0.996 C35  B93 35 
B93 C36  C36  C 0 1 Y N N -7.303  28.223 45.774 -9.332  0.477  -0.459 C36  B93 36 
B93 N37  N37  N 0 1 Y N N -7.042  26.883 45.782 -10.707 0.455  -0.543 N37  B93 37 
B93 C38  C38  C 0 1 Y N N -6.470  26.570 46.979 -11.144 -0.595 0.205  C38  B93 38 
B93 N39  N39  N 0 1 Y N N -6.354  27.640 47.736 -10.133 -1.215 0.740  N39  B93 39 
B93 C40  C40  C 0 1 Y N N -6.868  28.677 47.002 -8.977  -0.603 0.370  C40  B93 40 
B93 C41  C41  C 0 1 Y N N -6.979  30.019 47.339 -7.633  -0.847 0.644  C41  B93 41 
B93 C42  C42  C 0 1 N N N -10.033 35.896 43.990 0.083   1.633  0.769  C42  B93 42 
B93 O43  O43  O 0 1 N N N -10.184 36.707 44.895 -0.364  2.379  1.618  O43  B93 43 
B93 H1   H1   H 0 1 N N N -12.592 36.988 36.714 3.986   -5.379 2.473  H1   B93 44 
B93 H1A  H1A  H 0 1 N N N -12.289 35.546 37.742 5.501   -4.792 3.200  H1A  B93 45 
B93 H1B  H1B  H 0 1 N N N -11.878 37.186 38.350 3.939   -4.133 3.743  H1B  B93 46 
B93 H4   H4   H 0 1 N N N -8.837  36.611 38.204 3.019   -4.125 0.557  H4   B93 47 
B93 H5   H5   H 0 1 N N N -8.960  33.977 36.723 5.883   -4.119 -0.495 H5   B93 48 
B93 H5A  H5A  H 0 1 N N N -8.433  35.452 35.855 5.083   -5.525 0.248  H5A  B93 49 
B93 HO7  HO7  H 0 1 N N N -5.887  35.430 38.600 4.471   -5.946 -3.344 HO7  B93 50 
B93 HN9  HN9  H 0 1 N N N -10.525 34.141 38.450 4.595   -2.108 -0.848 HN9  B93 51 
B93 H12  H12  H 0 1 N N N -10.702 33.353 40.543 2.718   -0.477 -1.872 H12  B93 52 
B93 H13  H13  H 0 1 N N N -12.840 34.505 39.904 4.710   0.634  -0.978 H13  B93 53 
B93 H15  H15  H 0 1 N N N -14.750 35.184 40.663 4.992   2.357  2.087  H15  B93 54 
B93 H15A H15A H 0 0 N N N -14.967 35.226 42.473 5.812   1.847  0.592  H15A B93 55 
B93 H16  H16  H 0 1 N N N -14.669 37.573 42.503 3.716   4.058  0.749  H16  B93 56 
B93 H17  H17  H 0 1 N N N -12.994 37.870 40.779 5.802   4.671  1.941  H17  B93 57 
B93 H17A H17A H 0 0 N N N -14.200 37.462 39.509 6.755   4.210  0.510  H17A B93 58 
B93 H18  H18  H 0 1 N N N -14.378 39.787 41.485 4.615   6.384  0.599  H18  B93 59 
B93 H18A H18A H 0 0 N N N -13.945 39.906 39.743 6.373   6.659  0.574  H18A B93 60 
B93 H19  H19  H 0 1 N N N -16.335 40.455 40.157 5.405   6.886  -1.698 H19  B93 61 
B93 H19A H19A H 0 0 N N N -16.142 39.000 39.115 6.523   5.503  -1.615 H19A B93 62 
B93 H20  H20  H 0 1 N N N -16.741 39.044 42.107 3.484   5.352  -1.375 H20  B93 63 
B93 H20A H20A H 0 0 N N N -17.878 38.603 40.783 4.437   4.891  -2.807 H20A B93 64 
B93 H21  H21  H 0 1 N N N -16.480 36.699 40.175 5.624   3.177  -1.464 H21  B93 65 
B93 H21A H21A H 0 0 N N N -16.912 36.618 41.922 3.866   2.902  -1.439 H21A B93 66 
B93 H22  H22  H 0 1 N N N -12.618 36.753 43.359 2.575   0.643  2.311  H22  B93 67 
B93 H22A H22A H 0 0 N N N -12.663 35.030 43.868 2.425   2.399  2.033  H22A B93 68 
B93 H28  H28  H 0 1 N N N -6.899  34.868 43.710 -2.298  2.350  -0.201 H28  B93 69 
B93 H28A H28A H 0 0 N N N -7.518  36.330 44.559 -2.190  1.296  -1.632 H28A B93 70 
B93 H29  H29  H 0 1 N N N -6.594  34.803 46.189 -2.598  -0.688 -0.202 H29  B93 71 
B93 H29A H29A H 0 0 N N N -8.391  34.841 46.365 -2.706  0.366  1.229  H29A B93 72 
B93 HN30 HN30 H 0 0 N N N -7.564  32.693 44.649 -4.549  1.293  -0.700 HN30 B93 73 
B93 H34  H34  H 0 1 N N N -8.410  31.046 44.454 -6.271  1.701  -1.142 H34  B93 74 
B93 H35  H35  H 0 1 N N N -8.203  28.643 43.855 -8.623  2.126  -1.631 H35  B93 75 
B93 H38  H38  H 0 1 N N N -6.155  25.578 47.267 -12.179 -0.873 0.336  H38  B93 76 
B93 H41  H41  H 0 1 N N N -6.643  30.402 48.291 -7.348  -1.676 1.275  H41  B93 77 
B93 HN37 HN37 H 0 0 N N N -7.237  26.243 45.039 -11.262 1.074  -1.043 HN37 B93 78 
# 
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 
B93 C2  C1   SING N N 1  
B93 C1  H1   SING N N 2  
B93 C1  H1A  SING N N 3  
B93 C1  H1B  SING N N 4  
B93 O3  C2   DOUB N N 5  
B93 C2  C4   SING N N 6  
B93 C5  C4   SING N N 7  
B93 C4  N9   SING N N 8  
B93 C4  H4   SING N N 9  
B93 C5  C6   SING N N 10 
B93 C5  H5   SING N N 11 
B93 C5  H5A  SING N N 12 
B93 O8  C6   DOUB N N 13 
B93 C6  O7   SING N N 14 
B93 O7  HO7  SING N N 15 
B93 N9  C10  SING N N 16 
B93 N9  HN9  SING N N 17 
B93 C10 O11  DOUB N N 18 
B93 C10 C12  SING N N 19 
B93 C13 C12  SING N N 20 
B93 C12 N24  SING N N 21 
B93 C12 H12  SING N N 22 
B93 C13 C14  DOUB N N 23 
B93 C13 H13  SING N N 24 
B93 C15 C14  SING N N 25 
B93 C14 C22  SING N N 26 
B93 C16 C15  SING N N 27 
B93 C15 H15  SING N N 28 
B93 C15 H15A SING N N 29 
B93 C17 C16  SING N N 30 
B93 C21 C16  SING N N 31 
B93 C16 H16  SING N N 32 
B93 C18 C17  SING N N 33 
B93 C17 H17  SING N N 34 
B93 C17 H17A SING N N 35 
B93 C19 C18  SING N N 36 
B93 C18 H18  SING N N 37 
B93 C18 H18A SING N N 38 
B93 C19 C20  SING N N 39 
B93 C19 H19  SING N N 40 
B93 C19 H19A SING N N 41 
B93 C20 C21  SING N N 42 
B93 C20 H20  SING N N 43 
B93 C20 H20A SING N N 44 
B93 C21 H21  SING N N 45 
B93 C21 H21A SING N N 46 
B93 N23 C22  SING N N 47 
B93 C22 H22  SING N N 48 
B93 C22 H22A SING N N 49 
B93 N24 N23  SING N N 50 
B93 N23 C42  SING N N 51 
B93 N24 C25  SING N N 52 
B93 O26 C25  DOUB N N 53 
B93 C25 N27  SING N N 54 
B93 N27 C42  SING N N 55 
B93 N27 C28  SING N N 56 
B93 C28 C29  SING N N 57 
B93 C28 H28  SING N N 58 
B93 C28 H28A SING N N 59 
B93 N30 C29  SING N N 60 
B93 C29 H29  SING N N 61 
B93 C29 H29A SING N N 62 
B93 N30 C31  SING N N 63 
B93 N30 HN30 SING N N 64 
B93 C33 C31  SING N N 65 
B93 C31 O32  DOUB N N 66 
B93 C34 C33  DOUB Y N 67 
B93 C33 C41  SING Y N 68 
B93 C35 C34  SING Y N 69 
B93 C34 H34  SING N N 70 
B93 C35 C36  DOUB Y N 71 
B93 C35 H35  SING N N 72 
B93 C36 N37  SING Y N 73 
B93 C36 C40  SING Y N 74 
B93 N37 C38  SING Y N 75 
B93 C38 N39  DOUB Y N 76 
B93 C38 H38  SING N N 77 
B93 C40 N39  SING Y N 78 
B93 C40 C41  DOUB Y N 79 
B93 C41 H41  SING N N 80 
B93 C42 O43  DOUB N N 81 
B93 N37 HN37 SING N N 82 
# 
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 
B93 SMILES_CANONICAL CACTVS               3.352 "CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O" 
B93 SMILES           CACTVS               3.352 "CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O" 
B93 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc4c(c3)nc[nH]4)CC5CCCCC5" 
B93 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=O)C(CC(=O)O)NC(=O)C1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc4c(c3)nc[nH]4)CC5CCCCC5" 
B93 InChI            InChI                1.03  
"InChI=1S/C29H35N7O7/c1-17(37)22(14-25(38)39)33-27(41)24-12-19(11-18-5-3-2-4-6-18)15-35-28(42)34(29(43)36(24)35)10-9-30-26(40)20-7-8-21-23(13-20)32-16-31-21/h7-8,12-13,16,18,22,24H,2-6,9-11,14-15H2,1H3,(H,30,40)(H,31,32)(H,33,41)(H,38,39)/t22-,24-/m0/s1" 
B93 InChIKey         InChI                1.03  CSBIJWXSABAIKK-UPVQGACJSA-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 
B93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B93 "Create component"     2009-11-05 RCSB 
B93 "Modify aromatic_flag" 2011-06-04 RCSB 
B93 "Modify descriptor"    2011-06-04 RCSB 
# 
