data_C0V # _chem_comp.id C0V _chem_comp.name "(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-07 _chem_comp.pdbx_modified_date 2018-08-31 _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 242.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0V _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 6AXB _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 C0V C10 C1 C 0 1 Y N N 34.211 77.865 63.188 -0.664 1.230 0.007 C10 C0V 1 C0V C13 C2 C 0 1 Y N N 31.124 75.932 62.338 -4.342 1.403 0.000 C13 C0V 2 C0V C15 C3 C 0 1 Y N N 30.080 76.945 60.395 -5.213 -0.831 -0.018 C15 C0V 3 C0V C17 C4 C 0 1 Y N N 32.118 77.889 61.287 -2.841 -0.515 0.005 C17 C0V 4 C0V C02 C5 C 0 1 N N N 38.110 81.529 64.075 4.480 0.650 -0.006 C02 C0V 5 C0V C04 C6 C 0 1 N N N 36.989 81.400 63.101 3.324 -0.275 -0.001 C04 C0V 6 C0V C06 C7 C 0 1 N N N 36.111 80.187 63.266 2.063 0.217 0.001 C06 C0V 7 C0V C07 C8 C 0 1 N N N 35.192 79.919 62.095 0.918 -0.699 0.006 C07 C0V 8 C0V C09 C9 C 0 1 Y N N 34.164 78.866 62.171 -0.458 -0.161 0.009 C09 C0V 9 C0V C11 C10 C 0 1 Y N N 33.224 76.905 63.249 -1.919 1.748 0.010 C11 C0V 10 C0V C12 C11 C 0 1 Y N N 32.159 76.898 62.301 -3.034 0.890 0.009 C12 C0V 11 C0V C14 C12 C 0 1 Y N N 30.113 75.956 61.415 -5.402 0.549 -0.013 C14 C0V 12 C0V C16 C13 C 0 1 Y N N 31.061 77.900 60.332 -3.961 -1.366 -0.009 C16 C0V 13 C0V C18 C14 C 0 1 Y N N 33.143 78.866 61.243 -1.537 -1.032 0.014 C18 C0V 14 C0V O01 O1 O 0 1 N N N 39.279 81.444 63.673 4.297 1.850 -0.007 O01 C0V 15 C0V O03 O2 O 0 1 N N N 37.901 81.129 65.364 5.735 0.160 -0.009 O03 C0V 16 C0V O05 O3 O 0 1 N N N 37.206 81.936 62.004 3.527 -1.613 -0.000 O05 C0V 17 C0V O08 O4 O 0 1 N N N 35.413 80.460 61.015 1.101 -1.902 0.007 O08 C0V 18 C0V H1 H1 H 0 1 N N N 35.017 77.860 63.907 0.187 1.895 0.008 H1 C0V 19 C0V H2 H2 H 0 1 N N N 31.132 75.169 63.102 -4.505 2.471 0.004 H2 C0V 20 C0V H3 H3 H 0 1 N N N 29.281 76.944 59.669 -6.071 -1.486 -0.028 H3 C0V 21 C0V H4 H4 H 0 1 N N N 36.136 79.562 64.146 1.900 1.285 0.000 H4 C0V 22 C0V H6 H6 H 0 1 N N N 33.258 76.151 64.022 -2.061 2.819 0.014 H6 C0V 23 C0V H7 H7 H 0 1 N N N 29.330 75.213 61.463 -6.406 0.948 -0.020 H7 C0V 24 C0V H8 H8 H 0 1 N N N 31.033 78.657 59.562 -3.828 -2.438 -0.012 H8 C0V 25 C0V H9 H9 H 0 1 N N N 33.125 79.622 60.472 -1.375 -2.100 0.011 H9 C0V 26 C0V H10 H10 H 0 1 N N N 38.723 80.843 65.745 6.457 0.803 -0.012 H10 C0V 27 C0V H5 H5 H 0 1 N N N 36.630 81.561 61.348 4.460 -1.869 -0.002 H5 C0V 28 # 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 C0V C16 C15 DOUB Y N 1 C0V C16 C17 SING Y N 2 C0V C15 C14 SING Y N 3 C0V O08 C07 DOUB N N 4 C0V C18 C17 DOUB Y N 5 C0V C18 C09 SING Y N 6 C0V C17 C12 SING Y N 7 C0V C14 C13 DOUB Y N 8 C0V O05 C04 SING N N 9 C0V C07 C09 SING N N 10 C0V C07 C06 SING N N 11 C0V C09 C10 DOUB Y N 12 C0V C12 C13 SING Y N 13 C0V C12 C11 DOUB Y N 14 C0V C04 C06 DOUB N Z 15 C0V C04 C02 SING N N 16 C0V C10 C11 SING Y N 17 C0V O01 C02 DOUB N N 18 C0V C02 O03 SING N N 19 C0V C10 H1 SING N N 20 C0V C13 H2 SING N N 21 C0V C15 H3 SING N N 22 C0V C06 H4 SING N N 23 C0V C11 H6 SING N N 24 C0V C14 H7 SING N N 25 C0V C16 H8 SING N N 26 C0V C18 H9 SING N N 27 C0V O03 H10 SING N N 28 C0V O05 H5 SING N N 29 # 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 C0V SMILES ACDLabs 12.01 "c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O" C0V InChI InChI 1.03 "InChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-6-5-9-3-1-2-4-10(9)7-11/h1-8,16H,(H,17,18)/b13-8-" C0V InChIKey InChI 1.03 MXSFSJCCMVMMQM-JYRVWZFOSA-N C0V SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C(O)=C\C(=O)c1ccc2ccccc2c1" C0V SMILES CACTVS 3.385 "OC(=O)C(O)=CC(=O)c1ccc2ccccc2c1" C0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)C(=O)/C=C(/C(=O)O)\O" C0V SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)C(=O)C=C(C(=O)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 C0V "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid" C0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-4-naphthalen-2-yl-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 C0V "Create component" 2017-09-07 RCSB C0V "Initial release" 2018-09-05 RCSB #