data_901
# 
_chem_comp.id                                    901 
_chem_comp.name                                  "2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AMINO]-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H40 N4 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND 19" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        672.746 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     901 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NZ7 
_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 
901 O6   O6   O 0 1 N N N 35.796 30.042 23.443 -0.955 -3.595 7.833   O6   901 1  
901 C24  C24  C 0 1 N N N 34.856 29.295 23.727 -0.639 -2.566 7.025   C24  901 2  
901 O7   O7   O 0 1 N N N 33.983 29.686 24.457 -1.074 -2.528 5.893   O7   901 3  
901 C8   C8   C 0 1 N N N 34.781 27.857 23.124 0.246  -1.473 7.521   C8   901 4  
901 O5   O5   O 0 1 N N N 35.095 26.938 23.900 0.682  -1.511 8.653   O5   901 5  
901 N4   N4   N 0 1 N N N 34.374 27.628 21.753 0.563  -0.442 6.712   N4   901 6  
901 C26  C26  C 0 1 Y N N 34.352 26.320 21.199 1.389  0.577  7.175   C26  901 7  
901 C27  C27  C 0 1 Y N N 33.109 25.926 20.574 0.838  1.752  7.669   C27  901 8  
901 C28  C28  C 0 1 Y N N 32.929 24.668 19.978 1.659  2.762  8.128   C28  901 9  
901 C29  C29  C 0 1 Y N N 33.969 23.724 19.981 3.037  2.613  8.100   C29  901 10 
901 C30  C30  C 0 1 Y N N 35.205 24.041 20.575 3.602  1.455  7.613   C30  901 11 
901 C25  C25  C 0 1 Y N N 35.448 25.315 21.204 2.784  0.421  7.150   C25  901 12 
901 C31  C31  C 0 1 N N N 36.844 25.458 21.770 3.382  -0.820 6.628   C31  901 13 
901 O9   O9   O 0 1 N N N 37.680 24.554 21.718 2.670  -1.758 6.329   O9   901 14 
901 O10  O10  O 0 1 N N N 37.204 26.458 22.301 4.718  -0.916 6.483   O10  901 15 
901 C2   C2   C 0 1 Y N N 33.878 28.727 20.992 0.061  -0.398 5.407   C2   901 16 
901 C3   C3   C 0 1 Y N N 32.584 29.239 21.387 0.828  -0.871 4.350   C3   901 17 
901 C4   C4   C 0 1 Y N N 31.914 30.338 20.778 0.329  -0.826 3.063   C4   901 18 
901 C5   C5   C 0 1 Y N N 32.526 31.041 19.704 -0.933 -0.315 2.827   C5   901 19 
901 C6   C6   C 0 1 Y N N 33.878 30.499 19.301 -1.702 0.151  3.877   C6   901 20 
901 C1   C1   C 0 1 Y N N 34.570 29.373 19.908 -1.209 0.108  5.167   C1   901 21 
901 C32  C32  C 0 1 N N N 35.942 28.875 19.446 -2.047 0.616  6.312   C32  901 22 
901 C33  C33  C 0 1 N N N 37.040 29.952 19.376 -3.093 -0.436 6.685   C33  901 23 
901 C7   C7   C 0 1 N N N 31.974 32.257 18.798 -1.474 -0.267 1.421   C7   901 24 
901 C9   C9   C 0 1 N N S 31.195 31.467 17.648 -1.093 1.065  0.773   C9   901 25 
901 N1   N1   N 0 1 N N N 31.201 32.280 16.448 -1.661 2.167  1.553   N1   901 26 
901 C10  C10  C 0 1 N N N 31.117 33.325 15.615 -2.995 2.257  1.720   C10  901 27 
901 O4   O4   O 0 1 N N N 31.557 32.962 14.423 -3.726 1.424  1.225   O4   901 28 
901 C23  C23  C 0 1 N N N 30.881 34.729 15.967 -3.580 3.390  2.522   C23  901 29 
901 C11  C11  C 0 1 N N N 29.978 30.591 17.960 -1.633 1.113  -0.632  C11  901 30 
901 O8   O8   O 0 1 N N N 30.382 29.408 17.886 -2.741 1.561  -0.841  O8   901 31 
901 N2   N2   N 0 1 N N N 28.794 31.060 18.114 -0.886 0.659  -1.657  N2   901 32 
901 C12  C12  C 0 1 N N N 27.664 30.203 18.251 -1.411 0.706  -3.024  C12  901 33 
901 C13  C13  C 0 1 N N N 26.754 30.736 19.363 -0.372 0.134  -3.990  C13  901 34 
901 C15  C15  C 0 1 N N N 27.404 30.685 20.775 -0.921 0.183  -5.417  C15  901 35 
901 C14  C14  C 0 1 N N N 26.499 31.210 21.914 0.118  -0.388 -6.383  C14  901 36 
901 C16  C16  C 0 1 N N N 25.358 30.231 22.282 -0.422 -0.340 -7.789  C16  901 37 
901 O1   O1   O 0 1 N N N 25.327 29.048 22.616 -1.529 0.107  -7.998  O1   901 38 
901 N3   N3   N 0 1 N N N 24.271 31.036 22.128 0.325  -0.794 -8.815  N3   901 39 
901 C17  C17  C 0 1 N N S 22.893 30.533 22.265 -0.200 -0.747 -10.181 C17  901 40 
901 C22  C22  C 0 1 N N N 22.624 29.433 21.209 -0.936 -2.028 -10.481 C22  901 41 
901 O2   O2   O 0 1 N N N 22.105 28.374 21.552 -1.863 -2.025 -11.256 O2   901 42 
901 O3   O3   O 0 1 N N N 22.942 29.608 20.056 -0.562 -3.172 -9.886  O3   901 43 
901 C18  C18  C 0 1 N N N 21.907 31.701 22.081 0.957  -0.582 -11.168 C18  901 44 
901 C34  C34  C 0 1 N N N 21.988 32.760 23.193 1.705  0.717  -10.864 C34  901 45 
901 S1   S1   S 0 1 N N N 21.065 32.289 24.674 3.077  0.912  -12.033 S1   901 46 
901 C35  C35  C 0 1 N N N 19.641 31.721 25.058 3.763  2.488  -11.453 C35  901 47 
901 HO6  HO6  H 0 1 N N N 36.485 29.733 22.866 -1.529 -4.303 7.511   HO6  901 48 
901 H27  H27  H 0 1 N N N 32.253 26.621 20.550 -0.234 1.876  7.694   H27  901 49 
901 H28  H28  H 0 1 N N N 31.964 24.419 19.504 1.226  3.674  8.511   H28  901 50 
901 H29  H29  H 0 1 N N N 33.815 22.735 19.517 3.671  3.410  8.461   H29  901 51 
901 H30  H30  H 0 1 N N N 35.998 23.275 20.547 4.676  1.344  7.593   H30  901 52 
901 H10  H10  H 0 1 N N N 38.080 26.547 22.656 5.105  -1.702 6.074   H10  901 53 
901 H3   H3   H 0 1 N N N 32.062 28.748 22.226 1.814  -1.270 4.533   H3   901 54 
901 H4   H4   H 0 1 N N N 30.918 30.645 21.139 0.927  -1.189 2.240   H4   901 55 
901 H6   H6   H 0 1 N N N 34.421 30.979 18.469 -2.688 0.548  3.690   H6   901 56 
901 H321 1H32 H 0 0 N N N 36.277 28.025 20.086 -2.548 1.537  6.014   H321 901 57 
901 H322 2H32 H 0 0 N N N 35.850 28.355 18.463 -1.407 0.812  7.172   H322 901 58 
901 H331 1H33 H 0 0 N N N 38.039 29.589 19.039 -3.703 -0.066 7.509   H331 901 59 
901 H332 2H33 H 0 0 N N N 36.704 30.801 18.736 -3.731 -0.635 5.823   H332 901 60 
901 H333 3H33 H 0 0 N N N 37.131 30.471 20.358 -2.592 -1.355 6.987   H333 901 61 
901 H71  1H7  H 0 1 N N N 31.371 33.021 19.342 -2.560 -0.361 1.445   H71  901 62 
901 H72  2H7  H 0 1 N N N 32.749 32.975 18.441 -1.051 -1.087 0.841   H72  901 63 
901 H9   H9   H 0 1 N N N 31.779 30.535 17.463 -0.007 1.159  0.748   H9   901 64 
901 HN1  HN1  H 0 1 N N N 31.408 31.746 15.603 -1.077 2.833  1.949   HN1  901 65 
901 H231 1H23 H 0 0 N N N 30.811 35.599 15.273 -4.666 3.296  2.547   H231 901 66 
901 H232 2H23 H 0 0 N N N 29.941 34.740 16.566 -3.189 3.356  3.539   H232 901 67 
901 H233 3H23 H 0 0 N N N 31.667 34.993 16.711 -3.308 4.340  2.061   H233 901 68 
901 HN2  HN2  H 0 1 N N N 28.752 32.079 18.127 -0.000 0.301  -1.490  HN2  901 69 
901 H121 1H12 H 0 0 N N N 27.118 30.066 17.288 -1.629 1.739  -3.294  H121 901 70 
901 H122 2H12 H 0 0 N N N 27.957 29.140 18.418 -2.325 0.115  -3.082  H122 901 71 
901 H131 1H13 H 0 0 N N N 26.405 31.768 19.126 -0.154 -0.899 -3.720  H131 901 72 
901 H132 2H13 H 0 0 N N N 25.774 30.203 19.360 0.541  0.725  -3.932  H132 901 73 
901 H151 1H15 H 0 0 N N N 27.757 29.652 21.003 -1.138 1.216  -5.688  H151 901 74 
901 H152 2H15 H 0 0 N N N 28.379 31.224 20.773 -1.835 -0.407 -5.476  H152 901 75 
901 H141 1H14 H 0 0 N N N 27.103 31.472 22.813 0.336  -1.422 -6.113  H141 901 76 
901 H142 2H14 H 0 0 N N N 26.093 32.218 21.666 1.032  0.202  -6.325  H142 901 77 
901 HN3  HN3  H 0 1 N N N 24.487 32.009 21.911 1.211  -1.152 -8.648  HN3  901 78 
901 H17  H17  H 0 1 N N N 22.755 30.091 23.279 -0.883 0.095  -10.279 H17  901 79 
901 HO3  HO3  H 0 1 N N N 22.777 28.933 19.408 -1.034 -3.993 -10.078 HO3  901 80 
901 H181 1H18 H 0 0 N N N 22.038 32.172 21.079 0.566  -0.548 -12.184 H181 901 81 
901 H182 2H18 H 0 0 N N N 20.863 31.321 21.974 1.641  -1.426 -11.070 H182 901 82 
901 H341 1H34 H 0 0 N N N 23.048 32.998 23.441 2.096  0.682  -9.847  H341 901 83 
901 H342 2H34 H 0 0 N N N 21.661 33.758 22.819 1.021  1.560  -10.961 H342 901 84 
901 H351 1H35 H 0 0 N N N 19.071 31.430 25.971 4.622  2.759  -12.067 H351 901 85 
901 H352 2H35 H 0 0 N N N 18.955 32.456 24.576 3.003  3.265  -11.528 H352 901 86 
901 H353 3H35 H 0 0 N N N 19.580 30.796 24.437 4.077  2.387  -10.414 H353 901 87 
# 
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 
901 O6  C24  SING N N 1  
901 O6  HO6  SING N N 2  
901 C24 O7   DOUB N N 3  
901 C24 C8   SING N N 4  
901 C8  O5   DOUB N N 5  
901 C8  N4   SING N N 6  
901 N4  C26  SING N N 7  
901 N4  C2   SING N N 8  
901 C26 C27  DOUB Y N 9  
901 C26 C25  SING Y N 10 
901 C27 C28  SING Y N 11 
901 C27 H27  SING N N 12 
901 C28 C29  DOUB Y N 13 
901 C28 H28  SING N N 14 
901 C29 C30  SING Y N 15 
901 C29 H29  SING N N 16 
901 C30 C25  DOUB Y N 17 
901 C30 H30  SING N N 18 
901 C25 C31  SING N N 19 
901 C31 O9   DOUB N N 20 
901 C31 O10  SING N N 21 
901 O10 H10  SING N N 22 
901 C2  C3   DOUB Y N 23 
901 C2  C1   SING Y N 24 
901 C3  C4   SING Y N 25 
901 C3  H3   SING N N 26 
901 C4  C5   DOUB Y N 27 
901 C4  H4   SING N N 28 
901 C5  C6   SING Y N 29 
901 C5  C7   SING N N 30 
901 C6  C1   DOUB Y N 31 
901 C6  H6   SING N N 32 
901 C1  C32  SING N N 33 
901 C32 C33  SING N N 34 
901 C32 H321 SING N N 35 
901 C32 H322 SING N N 36 
901 C33 H331 SING N N 37 
901 C33 H332 SING N N 38 
901 C33 H333 SING N N 39 
901 C7  C9   SING N N 40 
901 C7  H71  SING N N 41 
901 C7  H72  SING N N 42 
901 C9  N1   SING N N 43 
901 C9  C11  SING N N 44 
901 C9  H9   SING N N 45 
901 N1  C10  SING N N 46 
901 N1  HN1  SING N N 47 
901 C10 O4   DOUB N N 48 
901 C10 C23  SING N N 49 
901 C23 H231 SING N N 50 
901 C23 H232 SING N N 51 
901 C23 H233 SING N N 52 
901 C11 O8   DOUB N N 53 
901 C11 N2   SING N N 54 
901 N2  C12  SING N N 55 
901 N2  HN2  SING N N 56 
901 C12 C13  SING N N 57 
901 C12 H121 SING N N 58 
901 C12 H122 SING N N 59 
901 C13 C15  SING N N 60 
901 C13 H131 SING N N 61 
901 C13 H132 SING N N 62 
901 C15 C14  SING N N 63 
901 C15 H151 SING N N 64 
901 C15 H152 SING N N 65 
901 C14 C16  SING N N 66 
901 C14 H141 SING N N 67 
901 C14 H142 SING N N 68 
901 C16 O1   DOUB N N 69 
901 C16 N3   SING N N 70 
901 N3  C17  SING N N 71 
901 N3  HN3  SING N N 72 
901 C17 C22  SING N N 73 
901 C17 C18  SING N N 74 
901 C17 H17  SING N N 75 
901 C22 O2   DOUB N N 76 
901 C22 O3   SING N N 77 
901 O3  HO3  SING N N 78 
901 C18 C34  SING N N 79 
901 C18 H181 SING N N 80 
901 C18 H182 SING N N 81 
901 C34 S1   SING N N 82 
901 C34 H341 SING N N 83 
901 C34 H342 SING N N 84 
901 S1  C35  SING N N 85 
901 C35 H351 SING N N 86 
901 C35 H352 SING N N 87 
901 C35 H353 SING N N 88 
# 
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 
901 SMILES           ACDLabs              10.04 O=C(N(c1ccccc1C(=O)O)c2ccc(cc2CC)CC(C(=O)NCCCCC(=O)NC(C(=O)O)CCSC)NC(=O)C)C(=O)O 
901 InChI            InChI                1.02b 
;InChI=1/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24-/m0/s1/f/h33-35,41,43,45H
;
901 InChIKey         InChI                1.02b JYWLVKREVMTEJA-PXMOQNEDDR 
901 SMILES_CANONICAL CACTVS               3.341 CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O 
901 SMILES           CACTVS               3.341 CCc1cc(C[CH](NC(C)=O)C(=O)NCCCCC(=O)N[CH](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O 
901 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)C[C@@H](C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C 
901 SMILES           "OpenEye OEToolkits" 1.5.0 CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)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 
901 "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(4-{(2S)-2-(acetylamino)-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acid"          
901 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-[(2S)-2-acetamido-3-[[5-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxo-butan-2-yl]amino]-5-oxo-pentyl]amino]-3-oxo-propyl]-2-ethyl-phenyl]-(carboxycarbonyl)amino]benzoic acid" 
# 
