data_7ZV # _chem_comp.id 7ZV _chem_comp.name 5-hydroxydiclofenac _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _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 312.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZV _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 5U72 _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 7ZV C7 C1 C 0 1 Y N N 0.987 30.414 249.679 3.260 1.975 -1.171 C7 7ZV 1 7ZV C6 C2 C 0 1 Y N N 1.342 29.095 249.451 1.962 2.448 -1.126 C6 7ZV 2 7ZV C9 C3 C 0 1 Y N N 1.761 30.234 251.932 2.672 0.191 0.315 C9 7ZV 3 7ZV C8 C4 C 0 1 Y N N 1.186 30.985 250.921 3.615 0.847 -0.455 C8 7ZV 4 7ZV C1 C5 C 0 1 N N N 4.261 27.415 255.017 -0.446 -1.294 -1.256 C1 7ZV 5 7ZV C2 C6 C 0 1 Y N N 2.868 26.886 254.709 -1.406 -0.542 -0.371 C2 7ZV 6 7ZV C3 C7 C 0 1 Y N N 2.180 27.294 253.575 -0.947 0.074 0.787 C3 7ZV 7 7ZV C5 C8 C 0 1 Y N N 1.899 28.357 250.482 1.013 1.795 -0.363 C5 7ZV 8 7ZV C10 C9 C 0 1 Y N N 0.902 26.787 253.316 -1.833 0.766 1.602 C10 7ZV 9 7ZV C11 C10 C 0 1 Y N N 0.323 25.878 254.184 -3.169 0.842 1.261 C11 7ZV 10 7ZV C12 C11 C 0 1 Y N N 1.015 25.469 255.312 -3.626 0.227 0.105 C12 7ZV 11 7ZV CL1 CL1 CL 0 0 N N N 2.042 30.986 253.467 3.118 -1.226 1.214 CL1 7ZV 12 7ZV CL CL2 CL 0 0 N N N 2.285 26.691 250.189 -0.618 2.389 -0.307 CL 7ZV 13 7ZV C4 C12 C 0 1 Y N N 2.139 28.903 251.736 1.365 0.660 0.359 C4 7ZV 14 7ZV N N1 N 0 1 N N N 2.791 28.195 252.718 0.407 -0.004 1.132 N 7ZV 15 7ZV O2 O1 O 0 1 N N N 0.471 24.555 256.172 -4.942 0.302 -0.230 O2 7ZV 16 7ZV C13 C13 C 0 1 Y N N 2.279 25.970 255.577 -2.741 -0.461 -0.713 C13 7ZV 17 7ZV C C14 C 0 1 N N N 5.331 26.724 254.217 -0.291 -2.704 -0.747 C 7ZV 18 7ZV O1 O2 O 0 1 N N N 6.449 27.186 254.067 0.521 -3.562 -1.384 O1 7ZV 19 7ZV O O3 O 0 1 N N N 4.947 25.578 253.706 -0.899 -3.061 0.234 O 7ZV 20 7ZV H1 H1 H 0 1 N N N 0.552 30.999 248.882 3.999 2.486 -1.772 H1 7ZV 21 7ZV H2 H2 H 0 1 N N N 1.186 28.647 248.481 1.689 3.330 -1.687 H2 7ZV 22 7ZV H3 H3 H 0 1 N N N 0.895 32.009 251.102 4.628 0.478 -0.496 H3 7ZV 23 7ZV H4 H4 H 0 1 N N N 4.467 27.263 256.087 -0.832 -1.316 -2.275 H4 7ZV 24 7ZV H5 H5 H 0 1 N N N 4.288 28.490 254.787 0.524 -0.795 -1.246 H5 7ZV 25 7ZV H6 H6 H 0 1 N N N 0.365 27.106 252.435 -1.477 1.245 2.502 H6 7ZV 26 7ZV H7 H7 H 0 1 N N N -0.664 25.489 253.983 -3.858 1.381 1.895 H7 7ZV 27 7ZV H8 H8 H 0 1 N N N 3.775 28.341 252.821 0.681 -0.519 1.907 H8 7ZV 28 7ZV H9 H9 H 0 1 N N N 1.077 24.391 256.885 -5.164 1.064 -0.783 H9 7ZV 29 7ZV H10 H10 H 0 1 N N N 2.810 25.649 256.461 -3.097 -0.936 -1.615 H10 7ZV 30 7ZV H11 H11 H 0 1 N N N 6.969 26.593 253.537 0.588 -4.455 -1.020 H11 7ZV 31 # # 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 7ZV C6 C7 DOUB Y N 1 7ZV C6 C5 SING Y N 2 7ZV C7 C8 SING Y N 3 7ZV CL C5 SING N N 4 7ZV C5 C4 DOUB Y N 5 7ZV C8 C9 DOUB Y N 6 7ZV C4 C9 SING Y N 7 7ZV C4 N SING N N 8 7ZV C9 CL1 SING N N 9 7ZV N C3 SING N N 10 7ZV C10 C3 DOUB Y N 11 7ZV C10 C11 SING Y N 12 7ZV C3 C2 SING Y N 13 7ZV O C DOUB N N 14 7ZV O1 C SING N N 15 7ZV C11 C12 DOUB Y N 16 7ZV C C1 SING N N 17 7ZV C2 C1 SING N N 18 7ZV C2 C13 DOUB Y N 19 7ZV C12 C13 SING Y N 20 7ZV C12 O2 SING N N 21 7ZV C7 H1 SING N N 22 7ZV C6 H2 SING N N 23 7ZV C8 H3 SING N N 24 7ZV C1 H4 SING N N 25 7ZV C1 H5 SING N N 26 7ZV C10 H6 SING N N 27 7ZV C11 H7 SING N N 28 7ZV N H8 SING N N 29 7ZV O2 H9 SING N N 30 7ZV C13 H10 SING N N 31 7ZV O1 H11 SING N N 32 # # 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 7ZV InChI InChI 1.03 "InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)" 7ZV InChIKey InChI 1.03 VNQURRWYKFZKJZ-UHFFFAOYSA-N 7ZV SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl" 7ZV SMILES CACTVS 3.385 "OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl" 7ZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)O)Cl" 7ZV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)O)Cl" # _pdbx_chem_comp_identifier.comp_id 7ZV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic 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 7ZV "Create component" 2016-12-13 RCSB 7ZV "Initial release" 2017-02-08 RCSB 7ZV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7ZV _pdbx_chem_comp_synonyms.name "2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##