data_AZV # _chem_comp.id AZV _chem_comp.name "N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 F3 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-18 _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 552.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZV _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 3Q8W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 AZV C C C 0 1 N N N -22.181 -10.210 40.275 -8.046 -2.873 0.054 C AZV 1 AZV N N N 0 1 N N N -20.874 -12.107 41.171 -5.743 -2.107 0.011 N AZV 2 AZV O O O 0 1 N N N -22.224 -8.962 40.270 -7.572 -3.984 0.084 O AZV 3 AZV CA CA C 0 1 N N R -21.551 -10.848 41.511 -7.141 -1.668 0.009 CA AZV 4 AZV CB CB C 0 1 N N N -22.573 -11.098 42.621 -7.401 -0.789 1.234 CB AZV 5 AZV CAA CAA C 0 1 N N R -15.125 -11.681 35.077 0.407 3.818 -0.367 CAA AZV 6 AZV NAB NAB N 0 1 N N N -16.259 -11.435 34.425 1.133 2.955 0.576 NAB AZV 7 AZV CAC CAC C 0 1 N N N -17.505 -11.689 34.824 2.122 2.127 0.187 CAC AZV 8 AZV OAD OAD O 0 1 N N N -17.724 -12.490 35.731 2.507 2.141 -0.964 OAD AZV 9 AZV CAE CAE C 0 1 N N N -18.628 -11.186 33.916 2.750 1.183 1.180 CAE AZV 10 AZV CAF CAF C 0 1 N N R -19.906 -12.031 33.876 3.838 0.362 0.485 CAF AZV 11 AZV NAG NAG N 0 1 N N N -20.844 -11.408 32.931 3.225 -0.499 -0.535 NAG AZV 12 AZV CAH CAH C 0 1 N N N -20.579 -12.110 35.248 4.560 -0.506 1.518 CAH AZV 13 AZV CAI CAI C 0 1 Y N N -21.969 -12.739 35.124 5.710 -1.222 0.858 CAI AZV 14 AZV CAJ CAJ C 0 1 Y N N -22.059 -14.020 34.590 6.997 -0.738 0.997 CAJ AZV 15 AZV CAK CAK C 0 1 Y N N -23.290 -14.634 34.393 8.053 -1.394 0.391 CAK AZV 16 AZV FAL FAL F 0 1 N N N -23.338 -15.878 33.876 9.311 -0.921 0.527 FAL AZV 17 AZV CAM CAM C 0 1 Y N N -24.459 -13.966 34.731 7.820 -2.539 -0.357 CAM AZV 18 AZV FAN FAN F 0 1 N N N -25.665 -14.534 34.536 8.851 -3.181 -0.948 FAN AZV 19 AZV CAO CAO C 0 1 Y N N -24.382 -12.687 35.268 6.532 -3.023 -0.496 CAO AZV 20 AZV CAP CAP C 0 1 Y N N -23.146 -12.084 35.462 5.477 -2.368 0.116 CAP AZV 21 AZV FAQ FAQ F 0 1 N N N -23.096 -10.853 36.006 4.219 -2.844 -0.015 FAQ AZV 22 AZV CAR CAR C 0 1 N N N -14.924 -12.173 36.513 -0.218 2.990 -1.460 CAR AZV 23 AZV OAS OAS O 0 1 N N N -13.931 -12.815 36.841 0.153 3.119 -2.607 OAS AZV 24 AZV NAT NAT N 0 1 N N N -15.827 -11.710 37.377 -1.191 2.106 -1.161 NAT AZV 25 AZV CAU CAU C 0 1 N N N -15.770 -12.024 38.809 -1.722 1.223 -2.203 CAU AZV 26 AZV CAV CAV C 0 1 Y N N -17.893 -10.838 39.556 -4.110 0.754 -1.617 CAV AZV 27 AZV CAW CAW C 0 1 Y N N -17.176 -12.020 39.412 -2.791 0.338 -1.614 CAW AZV 28 AZV CAX CAX C 0 1 Y N N -17.731 -13.230 39.803 -2.450 -0.888 -1.072 CAX AZV 29 AZV CAY CAY C 0 1 Y N N -19.007 -13.263 40.356 -3.427 -1.701 -0.533 CAY AZV 30 AZV CAZ CAZ C 0 1 Y N N -19.720 -12.082 40.514 -4.753 -1.287 -0.534 CAZ AZV 31 AZV CBA CBA C 0 1 N N N -16.023 -10.398 33.407 0.703 3.063 1.969 CBA AZV 32 AZV CBB CBB C 0 1 N N N -14.813 -10.862 32.594 -0.810 3.415 2.019 CBB AZV 33 AZV SBC SBC S 0 1 N N N -13.788 -11.495 33.966 -0.893 4.634 0.639 SBC AZV 34 AZV CBD CBD C 0 1 Y N N -19.168 -10.872 40.110 -5.091 -0.055 -1.078 CBD AZV 35 AZV CG1 CG1 C 0 1 N N N -21.855 -11.277 43.961 -7.002 -1.549 2.501 CG1 AZV 36 AZV CG2 CG2 C 0 1 N N N -23.444 -12.316 42.306 -6.574 0.493 1.127 CG2 AZV 37 AZV OXT OXT O 0 1 N N N -22.570 -10.971 39.363 -9.378 -2.711 0.054 OXT AZV 38 AZV HN HN H 0 1 N N N -20.689 -12.566 42.040 -5.505 -2.968 0.391 HN AZV 39 AZV HA HA H 0 1 N N N -20.810 -10.128 41.888 -7.341 -1.097 -0.897 HA AZV 40 AZV HB HB H 0 1 N N N -23.236 -10.223 42.687 -8.460 -0.536 1.281 HB AZV 41 AZV HAA HAA H 0 1 N N N -15.373 -11.511 36.135 1.080 4.562 -0.795 HAA AZV 42 AZV HAE HAE H 0 1 N N N -18.911 -10.185 34.273 3.193 1.755 1.995 HAE AZV 43 AZV HAEA HAEA H 0 0 N N N -18.228 -11.153 32.892 1.988 0.514 1.577 HAEA AZV 44 AZV HAF HAF H 0 1 N N N -19.636 -13.052 33.567 4.554 1.033 0.011 HAF AZV 45 AZV HNAG HNAG H 0 0 N N N -21.685 -11.947 32.892 2.557 -1.132 -0.121 HNAG AZV 46 AZV HNAA HNAA H 0 0 N N N -21.057 -10.480 33.236 2.797 0.052 -1.264 HNAA AZV 47 AZV HAH HAH H 0 1 N N N -19.962 -12.727 35.918 4.939 0.125 2.322 HAH AZV 48 AZV HAHA HAHA H 0 0 N N N -20.677 -11.095 35.661 3.864 -1.238 1.928 HAHA AZV 49 AZV HAJ HAJ H 0 1 N N N -21.155 -14.548 34.323 7.178 0.154 1.579 HAJ AZV 50 AZV HAO HAO H 0 1 N N N -25.286 -12.160 35.535 6.349 -3.915 -1.077 HAO AZV 51 AZV HNAT HNAT H 0 0 N N N -16.568 -11.130 37.038 -1.539 2.054 -0.257 HNAT AZV 52 AZV HAU HAU H 0 1 N N N -15.323 -13.020 38.943 -2.150 1.824 -3.005 HAU AZV 53 AZV HAUA HAUA H 0 0 N N N -15.156 -11.268 39.320 -0.918 0.605 -2.601 HAUA AZV 54 AZV HAV HAV H 0 1 N N N -17.463 -9.899 39.240 -4.372 1.714 -2.036 HAV AZV 55 AZV HAX HAX H 0 1 N N N -17.173 -14.146 39.678 -1.419 -1.210 -1.072 HAX AZV 56 AZV HAY HAY H 0 1 N N N -19.441 -14.203 40.661 -3.160 -2.659 -0.110 HAY AZV 57 AZV HBA HBA H 0 1 N N N -16.904 -10.286 32.758 0.872 2.113 2.476 HBA AZV 58 AZV HBAA HBAA H 0 0 N N N -15.819 -9.428 33.884 1.275 3.846 2.466 HBAA AZV 59 AZV HBB HBB H 0 1 N N N -15.061 -11.630 31.846 -1.428 2.541 1.813 HBB AZV 60 AZV HBBA HBBA H 0 0 N N N -14.331 -10.050 32.030 -1.080 3.874 2.970 HBBA AZV 61 AZV HBD HBD H 0 1 N N N -19.730 -9.957 40.227 -6.121 0.271 -1.080 HBD AZV 62 AZV HG1 HG1 H 0 1 N N N -22.596 -11.456 44.754 -5.943 -1.802 2.454 HG1 AZV 63 AZV HG1A HG1A H 0 0 N N N -21.171 -12.136 43.898 -7.188 -0.923 3.374 HG1A AZV 64 AZV HG1B HG1B H 0 0 N N N -21.282 -10.367 44.194 -7.591 -2.463 2.578 HG1B AZV 65 AZV HG2 HG2 H 0 1 N N N -24.167 -12.470 43.120 -6.858 1.034 0.224 HG2 AZV 66 AZV HG2A HG2A H 0 0 N N N -23.984 -12.146 41.363 -6.760 1.120 1.999 HG2A AZV 67 AZV HG2B HG2B H 0 0 N N N -22.806 -13.207 42.208 -5.515 0.240 1.080 HG2B AZV 68 AZV HOXT HOXT H 0 0 N N N -22.913 -10.454 38.644 -9.917 -3.514 0.080 HOXT AZV 69 # 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 AZV C O DOUB N N 1 AZV C CA SING N N 2 AZV C OXT SING N N 3 AZV N CA SING N N 4 AZV N CAZ SING N N 5 AZV CA CB SING N N 6 AZV CB CG1 SING N N 7 AZV CB CG2 SING N N 8 AZV CAA NAB SING N N 9 AZV CAA CAR SING N N 10 AZV CAA SBC SING N N 11 AZV NAB CAC SING N N 12 AZV NAB CBA SING N N 13 AZV CAC OAD DOUB N N 14 AZV CAC CAE SING N N 15 AZV CAE CAF SING N N 16 AZV CAF NAG SING N N 17 AZV CAF CAH SING N N 18 AZV CAH CAI SING N N 19 AZV CAI CAJ DOUB Y N 20 AZV CAI CAP SING Y N 21 AZV CAJ CAK SING Y N 22 AZV CAK FAL SING N N 23 AZV CAK CAM DOUB Y N 24 AZV CAM FAN SING N N 25 AZV CAM CAO SING Y N 26 AZV CAO CAP DOUB Y N 27 AZV CAP FAQ SING N N 28 AZV CAR OAS DOUB N N 29 AZV CAR NAT SING N N 30 AZV NAT CAU SING N N 31 AZV CAU CAW SING N N 32 AZV CAV CAW DOUB Y N 33 AZV CAV CBD SING Y N 34 AZV CAW CAX SING Y N 35 AZV CAX CAY DOUB Y N 36 AZV CAY CAZ SING Y N 37 AZV CAZ CBD DOUB Y N 38 AZV CBA CBB SING N N 39 AZV CBB SBC SING N N 40 AZV N HN SING N N 41 AZV CA HA SING N N 42 AZV CB HB SING N N 43 AZV CAA HAA SING N N 44 AZV CAE HAE SING N N 45 AZV CAE HAEA SING N N 46 AZV CAF HAF SING N N 47 AZV NAG HNAG SING N N 48 AZV NAG HNAA SING N N 49 AZV CAH HAH SING N N 50 AZV CAH HAHA SING N N 51 AZV CAJ HAJ SING N N 52 AZV CAO HAO SING N N 53 AZV NAT HNAT SING N N 54 AZV CAU HAU SING N N 55 AZV CAU HAUA SING N N 56 AZV CAV HAV SING N N 57 AZV CAX HAX SING N N 58 AZV CAY HAY SING N N 59 AZV CBA HBA SING N N 60 AZV CBA HBAA SING N N 61 AZV CBB HBB SING N N 62 AZV CBB HBBA SING N N 63 AZV CBD HBD SING N N 64 AZV CG1 HG1 SING N N 65 AZV CG1 HG1A SING N N 66 AZV CG1 HG1B SING N N 67 AZV CG2 HG2 SING N N 68 AZV CG2 HG2A SING N N 69 AZV CG2 HG2B SING N N 70 AZV OXT HOXT SING N N 71 # 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 AZV SMILES ACDLabs 12.01 "O=C(NCc1ccc(NC(C(=O)O)C(C)C)cc1)C3SCCN3C(=O)CC(N)Cc2cc(F)c(F)cc2F" AZV SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc1)C(O)=O" AZV SMILES CACTVS 3.370 "CC(C)[CH](Nc1ccc(CNC(=O)[CH]2SCCN2C(=O)C[CH](N)Cc3cc(F)c(F)cc3F)cc1)C(O)=O" AZV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)[C@H](C(=O)O)Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N" AZV SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)C(C(=O)O)Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)CC(Cc3cc(c(cc3F)F)F)N" AZV InChI InChI 1.03 "InChI=1S/C26H31F3N4O4S/c1-14(2)23(26(36)37)32-18-5-3-15(4-6-18)13-31-24(35)25-33(7-8-38-25)22(34)11-17(30)9-16-10-20(28)21(29)12-19(16)27/h3-6,10,12,14,17,23,25,32H,7-9,11,13,30H2,1-2H3,(H,31,35)(H,36,37)/t17-,23-,25-/m1/s1" AZV InChIKey InChI 1.03 ZUNWVBNRQTWJFD-WQWSHVPRSA-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 AZV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine" AZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-[[4-[[[3-[(3R)-3-azanyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl]carbonylamino]methyl]phenyl]amino]-3-methyl-butanoic 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 AZV "Create component" 2011-01-18 PDBJ AZV "Modify aromatic_flag" 2011-06-04 RCSB AZV "Modify descriptor" 2011-06-04 RCSB #