data_SPB # _chem_comp.id SPB _chem_comp.name "4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC ACID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 309.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SPB _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 1FL3 _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 SPB C1 C1 C 0 1 Y N N 43.939 37.238 60.868 1.961 0.382 -5.968 C1 SPB 1 SPB C2 C2 C 0 1 Y N N 45.276 36.757 60.830 2.201 0.268 -7.321 C2 SPB 2 SPB C3 C3 C 0 1 Y N N 46.361 37.672 60.978 1.198 -0.165 -8.170 C3 SPB 3 SPB C4 C4 C 0 1 Y N N 46.118 39.044 61.166 -0.051 -0.487 -7.669 C4 SPB 4 SPB C5 C5 C 0 1 Y N N 44.813 39.519 61.201 -0.303 -0.383 -6.317 C5 SPB 5 SPB C6 C6 C 0 1 Y N N 43.715 38.623 61.057 0.702 0.059 -5.454 C6 SPB 6 SPB C7 C7 C 0 1 N N N 42.315 39.145 61.091 0.439 0.178 -4.009 C7 SPB 7 SPB C8 C8 C 0 1 N N N 41.989 40.431 61.372 -0.771 -0.133 -3.520 C8 SPB 8 SPB C9 C9 C 0 1 Y N N 40.585 40.965 61.394 -1.035 -0.014 -2.075 C9 SPB 9 SPB C10 C10 C 0 1 Y N N 39.495 40.081 61.215 -2.295 -0.338 -1.563 C10 SPB 10 SPB C11 C11 C 0 1 Y N N 38.182 40.560 61.227 -2.537 -0.225 -0.212 C11 SPB 11 SPB C12 C12 C 0 1 Y N N 37.902 41.942 61.404 -1.530 0.209 0.642 C12 SPB 12 SPB C13 C13 C 0 1 Y N N 38.990 42.848 61.590 -0.277 0.537 0.136 C13 SPB 13 SPB C14 C14 C 0 1 Y N N 40.340 42.353 61.588 -0.025 0.422 -1.212 C14 SPB 14 SPB N15 N15 N 0 1 N N N 36.501 42.285 61.355 -1.780 0.322 2.013 N15 SPB 15 SPB C16 C16 C 0 1 N N N 35.762 43.385 61.399 -0.796 0.073 2.900 C16 SPB 16 SPB C17 C17 C 0 1 N N N 34.249 43.133 61.381 -1.028 0.314 4.369 C17 SPB 17 SPB C18 C18 C 0 1 N N N 33.424 44.287 60.906 0.237 -0.043 5.151 C18 SPB 18 SPB C19 C19 C 0 1 N N N 31.950 43.966 60.960 0.002 0.200 6.642 C19 SPB 19 SPB C20 C20 C 0 1 N N N 31.109 45.120 60.509 1.248 -0.152 7.412 C20 SPB 20 SPB O21 O21 O 0 1 N N N 30.080 44.709 59.695 2.225 -0.557 6.828 O21 SPB 21 SPB O22 O22 O 0 1 N N N 36.177 44.536 61.465 0.276 -0.343 2.515 O22 SPB 22 SPB O23 O23 O 0 1 N N N 31.382 46.261 60.774 1.274 -0.016 8.747 O23 SPB 23 SPB HC1 HC1 H 0 1 N N N 43.087 36.546 60.752 2.745 0.721 -5.306 HC1 SPB 24 SPB HC2 HC2 H 0 1 N N N 45.470 35.680 60.686 3.173 0.518 -7.719 HC2 SPB 25 SPB HC3 HC3 H 0 1 N N N 47.403 37.313 60.946 1.391 -0.252 -9.229 HC3 SPB 26 SPB HC4 HC4 H 0 1 N N N 46.955 39.751 61.286 -0.828 -0.825 -8.338 HC4 SPB 27 SPB HC5 HC5 H 0 1 N N N 44.649 40.600 61.342 -1.278 -0.635 -5.928 HC5 SPB 28 SPB HC7 HC7 H 0 1 N N N 41.431 38.516 60.887 1.220 0.516 -3.344 HC7 SPB 29 SPB HC8 HC8 H 0 1 N N N 42.876 41.050 61.585 -1.552 -0.471 -4.185 HC8 SPB 30 SPB H10C CH10 H 0 0 N N N 39.671 39.002 61.063 -3.077 -0.676 -2.226 H10C SPB 31 SPB H11C CH11 H 0 0 N N N 37.357 39.839 61.095 -3.510 -0.476 0.184 H11C SPB 32 SPB H13C CH13 H 0 0 N N N 38.789 43.922 61.734 0.502 0.874 0.804 H13C SPB 33 SPB H14C CH14 H 0 0 N N N 41.190 43.040 61.735 0.949 0.673 -1.604 H14C SPB 34 SPB H15N NH15 H 0 0 N N N 35.832 41.520 61.261 -2.661 0.579 2.325 H15N SPB 35 SPB H171 1H17 H 0 0 N N N 34.017 42.221 60.782 -1.855 -0.306 4.713 H171 SPB 36 SPB H172 2H17 H 0 0 N N N 33.901 42.798 62.386 -1.270 1.364 4.531 H172 SPB 37 SPB H181 1H18 H 0 0 N N N 33.660 45.219 61.470 1.064 0.577 4.807 H181 SPB 38 SPB H182 2H18 H 0 0 N N N 33.733 44.619 59.887 0.479 -1.093 4.988 H182 SPB 39 SPB H191 1H19 H 0 0 N N N 31.715 43.042 60.380 -0.825 -0.420 6.986 H191 SPB 40 SPB H192 2H19 H 0 0 N N N 31.648 43.617 61.975 -0.240 1.251 6.805 H192 SPB 41 SPB H23O OH23 H 0 0 N N N 30.848 46.993 60.487 2.074 -0.242 9.241 H23O SPB 42 # # 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 SPB C1 C2 DOUB Y N 1 SPB C1 C6 SING Y N 2 SPB C1 HC1 SING N N 3 SPB C2 C3 SING Y N 4 SPB C2 HC2 SING N N 5 SPB C3 C4 DOUB Y N 6 SPB C3 HC3 SING N N 7 SPB C4 C5 SING Y N 8 SPB C4 HC4 SING N N 9 SPB C5 C6 DOUB Y N 10 SPB C5 HC5 SING N N 11 SPB C6 C7 SING N N 12 SPB C7 C8 DOUB N E 13 SPB C7 HC7 SING N N 14 SPB C8 C9 SING N N 15 SPB C8 HC8 SING N N 16 SPB C9 C10 DOUB Y N 17 SPB C9 C14 SING Y N 18 SPB C10 C11 SING Y N 19 SPB C10 H10C SING N N 20 SPB C11 C12 DOUB Y N 21 SPB C11 H11C SING N N 22 SPB C12 C13 SING Y N 23 SPB C12 N15 SING N N 24 SPB C13 C14 DOUB Y N 25 SPB C13 H13C SING N N 26 SPB C14 H14C SING N N 27 SPB N15 C16 SING N N 28 SPB N15 H15N SING N N 29 SPB C16 C17 SING N N 30 SPB C16 O22 DOUB N N 31 SPB C17 C18 SING N N 32 SPB C17 H171 SING N N 33 SPB C17 H172 SING N N 34 SPB C18 C19 SING N N 35 SPB C18 H181 SING N N 36 SPB C18 H182 SING N N 37 SPB C19 C20 SING N N 38 SPB C19 H191 SING N N 39 SPB C19 H192 SING N N 40 SPB C20 O21 DOUB N N 41 SPB C20 O23 SING N N 42 SPB O23 H23O SING N N 43 # # 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 SPB SMILES ACDLabs 10.04 "O=C(Nc1ccc(cc1)\C=C\c2ccccc2)CCCC(=O)O" SPB SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCC(=O)Nc1ccc(cc1)/C=C/c2ccccc2" SPB SMILES CACTVS 3.341 "OC(=O)CCCC(=O)Nc1ccc(cc1)C=Cc2ccccc2" SPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)\C=C\c2ccc(cc2)NC(=O)CCCC(=O)O" SPB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C=Cc2ccc(cc2)NC(=O)CCCC(=O)O" SPB InChI InChI 1.03 "InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+" SPB InChIKey InChI 1.03 FTXJWRRYLLRFMG-MDZDMXLPSA-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 SPB "SYSTEMATIC NAME" ACDLabs 10.04 "5-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid" SPB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-oxo-5-[[4-[(E)-2-phenylethenyl]phenyl]amino]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 SPB "Create component" 2000-09-20 RCSB SPB "Modify descriptor" 2011-06-04 RCSB SPB "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 SPB "5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC ACID" ? ? 2 SPB "N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID" ? ? ##