data_1WZ # _chem_comp.id 1WZ _chem_comp.name "3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-19 _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 311.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WZ _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 4L1T _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 1WZ CAA CAA C 0 1 N N N -0.631 2.433 -9.969 -5.717 2.250 -0.018 CAA 1WZ 1 1WZ CAP CAP C 0 1 Y N N -0.284 1.174 -9.354 -4.758 1.088 -0.014 CAP 1WZ 2 1WZ CAJ CAJ C 0 1 Y N N -0.205 1.090 -7.964 -3.399 1.317 -0.011 CAJ 1WZ 3 1WZ CAT CAT C 0 1 Y N N 0.002 0.023 -10.109 -5.244 -0.213 -0.009 CAT 1WZ 4 1WZ OAG OAG O 0 1 N N N -0.071 0.085 -11.464 -6.585 -0.435 -0.007 OAG 1WZ 5 1WZ CAQ CAQ C 0 1 Y N N 0.358 -1.195 -9.525 -4.365 -1.288 -0.006 CAQ 1WZ 6 1WZ CAB CAB C 0 1 N N N 0.643 -2.410 -10.291 -4.899 -2.697 -0.002 CAB 1WZ 7 1WZ CAK CAK C 0 1 Y N N 0.416 -1.211 -8.134 -3.005 -1.069 -0.009 CAK 1WZ 8 1WZ CAR CAR C 0 1 Y N N 0.137 -0.099 -7.322 -2.510 0.239 -0.008 CAR 1WZ 9 1WZ CAH CAH C 0 1 N N N 0.240 -0.232 -5.910 -1.056 0.479 -0.004 CAH 1WZ 10 1WZ CAI CAI C 0 1 N N N -0.500 0.649 -4.914 -0.205 -0.558 -0.002 CAI 1WZ 11 1WZ CAS CAS C 0 1 Y N N -0.417 0.430 -3.532 1.250 -0.318 0.002 CAS 1WZ 12 1WZ CAM CAM C 0 1 Y N N -1.374 1.018 -2.714 2.138 -1.397 -0.001 CAM 1WZ 13 1WZ CAL CAL C 0 1 Y N N 0.554 -0.388 -2.957 1.742 0.987 0.002 CAL 1WZ 14 1WZ CAU CAU C 0 1 Y N N 0.571 -0.600 -1.577 3.118 1.209 0.004 CAU 1WZ 15 1WZ CAO CAO C 0 1 N N N 1.560 -1.439 -1.046 3.644 2.590 0.005 CAO 1WZ 16 1WZ OAF OAF O 0 1 N N N 1.331 -2.139 -0.019 2.794 3.635 0.003 OAF 1WZ 17 1WZ OAE OAE O 0 1 N N N 2.656 -1.588 -1.645 4.844 2.783 0.007 OAE 1WZ 18 1WZ CAN CAN C 0 1 Y N N -0.387 0.002 -0.772 3.999 0.126 0.007 CAN 1WZ 19 1WZ CAV CAV C 0 1 Y N N -1.374 0.804 -1.334 3.506 -1.171 0.002 CAV 1WZ 20 1WZ NAW NAW N 0 1 N N N -2.310 1.396 -0.602 4.391 -2.253 -0.001 NAW 1WZ 21 1WZ CAD CAD C 0 1 N N N -3.417 2.045 -1.314 5.837 -2.017 0.001 CAD 1WZ 22 1WZ CAC CAC C 0 1 N N N -2.157 1.448 0.849 3.872 -3.623 -0.007 CAC 1WZ 23 1WZ H1 H1 H 0 1 N N N -1.722 2.493 -10.092 -5.946 2.529 -1.046 H1 1WZ 24 1WZ H2 H2 H 0 1 N N N -0.288 3.260 -9.330 -6.636 1.964 0.494 H2 1WZ 25 1WZ H3 H3 H 0 1 N N N -0.146 2.506 -10.954 -5.264 3.097 0.497 H3 1WZ 26 1WZ H4 H4 H 0 1 N N N -0.414 1.968 -7.371 -3.022 2.329 -0.011 H4 1WZ 27 1WZ H5 H5 H 0 1 N N N -0.321 0.963 -11.728 -6.972 -0.496 0.877 H5 1WZ 28 1WZ H6 H6 H 0 1 N N N 1.716 -2.451 -10.528 -5.029 -3.040 -1.028 H6 1WZ 29 1WZ H7 H7 H 0 1 N N N 0.365 -3.292 -9.696 -4.196 -3.351 0.513 H7 1WZ 30 1WZ H8 H8 H 0 1 N N N 0.062 -2.399 -11.225 -5.860 -2.720 0.513 H8 1WZ 31 1WZ H9 H9 H 0 1 N N N 0.693 -2.136 -7.649 -2.322 -1.905 -0.006 H9 1WZ 32 1WZ H10 H10 H 0 1 N N N 0.884 -1.007 -5.520 -0.676 1.490 -0.004 H10 1WZ 33 1WZ H11 H11 H 0 1 N N N -1.105 1.465 -5.282 -0.585 -1.569 -0.002 H11 1WZ 34 1WZ H12 H12 H 0 1 N N N -2.131 1.651 -3.153 1.758 -2.408 -0.005 H12 1WZ 35 1WZ H13 H13 H 0 1 N N N 1.297 -0.860 -3.582 1.059 1.824 -0.001 H13 1WZ 36 1WZ H14 H14 H 0 1 N N N 2.074 -2.706 0.150 3.185 4.519 0.003 H14 1WZ 37 1WZ H15 H15 H 0 1 N N N -0.365 -0.154 0.297 5.065 0.298 0.008 H15 1WZ 38 1WZ H16 H16 H 0 1 N N N -4.111 2.490 -0.586 6.194 -1.962 1.030 H16 1WZ 39 1WZ H17 H17 H 0 1 N N N -3.019 2.833 -1.970 6.339 -2.834 -0.515 H17 1WZ 40 1WZ H18 H18 H 0 1 N N N -3.951 1.298 -1.920 6.052 -1.078 -0.509 H18 1WZ 41 1WZ H19 H19 H 0 1 N N N -3.018 1.971 1.291 3.264 -3.778 -0.898 H19 1WZ 42 1WZ H20 H20 H 0 1 N N N -2.105 0.425 1.249 4.705 -4.327 -0.008 H20 1WZ 43 1WZ H21 H21 H 0 1 N N N -1.232 1.988 1.101 3.262 -3.785 0.882 H21 1WZ 44 # # 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 1WZ OAG CAT SING N N 1 1WZ CAB CAQ SING N N 2 1WZ CAT CAQ DOUB Y N 3 1WZ CAT CAP SING Y N 4 1WZ CAA CAP SING N N 5 1WZ CAQ CAK SING Y N 6 1WZ CAP CAJ DOUB Y N 7 1WZ CAK CAR DOUB Y N 8 1WZ CAJ CAR SING Y N 9 1WZ CAR CAH SING N N 10 1WZ CAH CAI DOUB N E 11 1WZ CAI CAS SING N N 12 1WZ CAS CAL DOUB Y N 13 1WZ CAS CAM SING Y N 14 1WZ CAL CAU SING Y N 15 1WZ CAM CAV DOUB Y N 16 1WZ OAE CAO DOUB N N 17 1WZ CAU CAO SING N N 18 1WZ CAU CAN DOUB Y N 19 1WZ CAV CAN SING Y N 20 1WZ CAV NAW SING N N 21 1WZ CAD NAW SING N N 22 1WZ CAO OAF SING N N 23 1WZ NAW CAC SING N N 24 1WZ CAA H1 SING N N 25 1WZ CAA H2 SING N N 26 1WZ CAA H3 SING N N 27 1WZ CAJ H4 SING N N 28 1WZ OAG H5 SING N N 29 1WZ CAB H6 SING N N 30 1WZ CAB H7 SING N N 31 1WZ CAB H8 SING N N 32 1WZ CAK H9 SING N N 33 1WZ CAH H10 SING N N 34 1WZ CAI H11 SING N N 35 1WZ CAM H12 SING N N 36 1WZ CAL H13 SING N N 37 1WZ OAF H14 SING N N 38 1WZ CAN H15 SING N N 39 1WZ CAD H16 SING N N 40 1WZ CAD H17 SING N N 41 1WZ CAD H18 SING N N 42 1WZ CAC H19 SING N N 43 1WZ CAC H20 SING N N 44 1WZ CAC H21 SING N N 45 # # 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 1WZ SMILES ACDLabs 12.01 "O=C(O)c1cc(cc(N(C)C)c1)\C=C\c2cc(c(O)c(c2)C)C" 1WZ InChI InChI 1.03 "InChI=1S/C19H21NO3/c1-12-7-14(8-13(2)18(12)21)5-6-15-9-16(19(22)23)11-17(10-15)20(3)4/h5-11,21H,1-4H3,(H,22,23)/b6-5+" 1WZ InChIKey InChI 1.03 BYKHVGHURSEPRX-AATRIKPKSA-N 1WZ SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O" 1WZ SMILES CACTVS 3.385 "CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(O)=O" 1WZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)O" 1WZ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)O" # # 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 1WZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid" 1WZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(dimethylamino)-5-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]benzoic 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 1WZ "Create component" 2013-07-19 RCSB 1WZ "Initial release" 2013-10-02 RCSB 1WZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1WZ _pdbx_chem_comp_synonyms.name "(E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##