data_FVZ # _chem_comp.id FVZ _chem_comp.name "(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 F N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-01 _chem_comp.pdbx_modified_date 2018-11-30 _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 427.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FVZ _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 6H7Y _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 FVZ OBC O1 O 0 1 N N N 13.183 47.247 39.633 6.678 -2.914 1.775 OBC FVZ 1 FVZ CBB C1 C 0 1 N N N 13.965 47.897 40.373 6.713 -1.708 1.714 CBB FVZ 2 FVZ OBD O2 O 0 1 N N N 13.874 49.133 40.623 7.590 -1.024 2.465 OBD FVZ 3 FVZ CBA C2 C 0 1 N N N 15.130 47.142 41.067 5.776 -0.972 0.792 CBA FVZ 4 FVZ CAZ C3 C 0 1 N N N 14.881 45.622 41.147 4.892 -1.980 0.053 CAZ FVZ 5 FVZ CAV C4 C 0 1 N N S 16.223 44.874 41.543 3.941 -1.232 -0.884 CAV FVZ 6 FVZ CAW C5 C 0 1 N N N 17.200 44.990 40.352 3.157 -2.227 -1.701 CAW FVZ 7 FVZ OAY O3 O 0 1 N N N 17.024 44.169 39.371 1.951 -2.250 -1.630 OAY FVZ 8 FVZ OAX O4 O 0 1 N N N 18.110 45.896 40.410 3.799 -3.086 -2.509 OAX FVZ 9 FVZ NAU N1 N 0 1 N N N 16.913 45.418 42.734 3.018 -0.415 -0.093 NAU FVZ 10 FVZ CAA C6 C 0 1 N N N 18.150 44.937 43.088 2.448 0.677 -0.638 CAA FVZ 11 FVZ OAT O5 O 0 1 N N N 18.561 43.838 42.651 2.700 0.985 -1.787 OAT FVZ 12 FVZ N N2 N 0 1 N N N 18.845 45.708 43.892 1.599 1.429 0.090 N FVZ 13 FVZ CA C7 C 0 1 N N S 20.159 45.319 44.486 0.979 2.617 -0.503 CA FVZ 14 FVZ C C8 C 0 1 N N N 20.324 45.987 45.829 1.912 3.793 -0.363 C FVZ 15 FVZ OXT O6 O 0 1 N N N 20.934 45.314 46.696 1.551 4.995 -0.838 OXT FVZ 16 FVZ O O7 O 0 1 N N N 19.884 47.183 45.977 2.984 3.653 0.177 O FVZ 17 FVZ CB C9 C 0 1 N N N 21.250 45.694 43.465 -0.335 2.920 0.219 CB FVZ 18 FVZ CAM C10 C 0 1 N N N 22.555 45.059 43.924 -1.327 1.781 -0.028 CAM FVZ 19 FVZ CAL C11 C 0 1 N N N 23.642 44.990 42.787 -2.641 2.084 0.694 CAL FVZ 20 FVZ CAJ C12 C 0 1 N N N 24.390 46.368 42.598 -3.618 0.962 0.451 CAJ FVZ 21 FVZ OAK O8 O 0 1 N N N 24.552 47.095 43.549 -3.294 0.013 -0.231 OAK FVZ 22 FVZ NAI N3 N 0 1 N N N 24.742 46.697 41.362 -4.851 1.013 0.993 NAI FVZ 23 FVZ CAC C13 C 0 1 Y N N 25.536 47.736 40.963 -5.790 0.020 0.689 CAC FVZ 24 FVZ CAB C14 C 0 1 Y N N 26.655 48.219 41.670 -5.378 -1.292 0.497 CAB FVZ 25 FVZ CAD C15 C 0 1 Y N N 27.492 49.222 41.127 -6.306 -2.270 0.199 CAD FVZ 26 FVZ CAF C16 C 0 1 Y N N 27.245 49.708 39.831 -7.647 -1.943 0.091 CAF FVZ 27 FVZ FAH F1 F 0 1 N N N 28.112 50.755 39.245 -8.554 -2.901 -0.201 FAH FVZ 28 FVZ CAG C17 C 0 1 Y N N 26.171 49.177 39.106 -8.061 -0.635 0.282 CAG FVZ 29 FVZ CAE C18 C 0 1 Y N N 25.368 48.181 39.658 -7.136 0.345 0.586 CAE FVZ 30 FVZ H1 H1 H 0 1 N N N 13.124 49.495 40.166 8.174 -1.540 3.039 H1 FVZ 31 FVZ H2 H2 H 0 1 N N N 16.054 47.319 40.498 5.148 -0.297 1.374 H2 FVZ 32 FVZ H3 H3 H 0 1 N N N 15.247 47.535 42.088 6.355 -0.398 0.069 H3 FVZ 33 FVZ H4 H4 H 0 1 N N N 14.112 45.418 41.907 5.520 -2.655 -0.530 H4 FVZ 34 FVZ H5 H5 H 0 1 N N N 14.535 45.257 40.168 4.314 -2.554 0.775 H5 FVZ 35 FVZ H6 H6 H 0 1 N N N 15.989 43.812 41.706 4.517 -0.589 -1.549 H6 FVZ 36 FVZ H7 H7 H 0 1 N N N 18.635 45.869 39.619 3.253 -3.705 -3.013 H7 FVZ 37 FVZ H8 H8 H 0 1 N N N 16.479 46.135 43.280 2.817 -0.661 0.824 H8 FVZ 38 FVZ H9 H9 H 0 1 N N N 18.473 46.608 44.120 1.398 1.184 1.007 H9 FVZ 39 FVZ H10 H10 H 0 1 N N N 20.178 44.228 44.629 0.781 2.434 -1.559 H10 FVZ 40 FVZ H11 H11 H 0 1 N N N 21.024 45.827 47.490 2.183 5.719 -0.725 H11 FVZ 41 FVZ H12 H12 H 0 1 N N N 21.361 46.787 43.421 -0.149 3.015 1.288 H12 FVZ 42 FVZ H13 H13 H 0 1 N N N 20.978 45.313 42.470 -0.752 3.853 -0.162 H13 FVZ 43 FVZ H14 H14 H 0 1 N N N 22.344 44.036 44.269 -1.513 1.686 -1.097 H14 FVZ 44 FVZ H15 H15 H 0 1 N N N 22.958 45.652 44.758 -0.910 0.848 0.353 H15 FVZ 45 FVZ H16 H16 H 0 1 N N N 23.150 44.721 41.841 -2.455 2.179 1.763 H16 FVZ 46 FVZ H17 H17 H 0 1 N N N 24.381 44.218 43.049 -3.058 3.017 0.313 H17 FVZ 47 FVZ H18 H18 H 0 1 N N N 24.383 46.114 40.633 -5.088 1.738 1.593 H18 FVZ 48 FVZ H19 H19 H 0 1 N N N 26.878 47.815 42.646 -4.332 -1.547 0.581 H19 FVZ 49 FVZ H20 H20 H 0 1 N N N 28.317 49.612 41.705 -5.985 -3.290 0.049 H20 FVZ 50 FVZ H21 H21 H 0 1 N N N 25.963 49.542 38.111 -9.108 -0.383 0.201 H21 FVZ 51 FVZ H22 H22 H 0 1 N N N 24.590 47.741 39.052 -7.459 1.365 0.735 H22 FVZ 52 # 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 FVZ CAG CAE DOUB Y N 1 FVZ CAG CAF SING Y N 2 FVZ FAH CAF SING N N 3 FVZ OAY CAW DOUB N N 4 FVZ OBC CBB DOUB N N 5 FVZ CAE CAC SING Y N 6 FVZ CAF CAD DOUB Y N 7 FVZ CAW OAX SING N N 8 FVZ CAW CAV SING N N 9 FVZ CBB OBD SING N N 10 FVZ CBB CBA SING N N 11 FVZ CAC NAI SING N N 12 FVZ CAC CAB DOUB Y N 13 FVZ CBA CAZ SING N N 14 FVZ CAD CAB SING Y N 15 FVZ CAZ CAV SING N N 16 FVZ NAI CAJ SING N N 17 FVZ CAV NAU SING N N 18 FVZ CAJ CAL SING N N 19 FVZ CAJ OAK DOUB N N 20 FVZ OAT CAA DOUB N N 21 FVZ NAU CAA SING N N 22 FVZ CAL CAM SING N N 23 FVZ CAA N SING N N 24 FVZ CB CAM SING N N 25 FVZ CB CA SING N N 26 FVZ N CA SING N N 27 FVZ CA C SING N N 28 FVZ C O DOUB N N 29 FVZ C OXT SING N N 30 FVZ OBD H1 SING N N 31 FVZ CBA H2 SING N N 32 FVZ CBA H3 SING N N 33 FVZ CAZ H4 SING N N 34 FVZ CAZ H5 SING N N 35 FVZ CAV H6 SING N N 36 FVZ OAX H7 SING N N 37 FVZ NAU H8 SING N N 38 FVZ N H9 SING N N 39 FVZ CA H10 SING N N 40 FVZ OXT H11 SING N N 41 FVZ CB H12 SING N N 42 FVZ CB H13 SING N N 43 FVZ CAM H14 SING N N 44 FVZ CAM H15 SING N N 45 FVZ CAL H16 SING N N 46 FVZ CAL H17 SING N N 47 FVZ NAI H18 SING N N 48 FVZ CAB H19 SING N N 49 FVZ CAD H20 SING N N 50 FVZ CAG H21 SING N N 51 FVZ CAE H22 SING N N 52 # 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 FVZ InChI InChI 1.03 "InChI=1S/C18H22FN3O8/c19-10-4-6-11(7-5-10)20-14(23)3-1-2-12(16(26)27)21-18(30)22-13(17(28)29)8-9-15(24)25/h4-7,12-13H,1-3,8-9H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1" FVZ InChIKey InChI 1.03 CKNIHKIYCHYOOG-STQMWFEESA-N FVZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(O)=O)C(O)=O" FVZ SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)cc1)C(O)=O)C(O)=O" FVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F" FVZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F" # 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 FVZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic 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 FVZ "Create component" 2018-08-01 RCSB FVZ "Initial release" 2018-12-05 RCSB #