data_FIV # _chem_comp.id FIV _chem_comp.name "naphthalene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-naphthoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-10 _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 172.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FIV _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 4EGP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 FIV O2 O2 O 0 1 N N N -53.767 8.374 -3.828 -3.122 -1.470 -0.000 O2 FIV 1 FIV C11 C11 C 0 1 N N N -53.564 7.424 -3.042 -2.796 -0.299 -0.002 C11 FIV 2 FIV O1 O1 O 0 1 N N N -52.733 6.528 -3.308 -3.740 0.662 0.002 O1 FIV 3 FIV C7 C7 C 0 1 Y N N -54.318 7.373 -1.744 -1.367 0.070 -0.002 C7 FIV 4 FIV C8 C8 C 0 1 Y N N -54.261 6.220 -0.962 -0.996 1.427 0.001 C8 FIV 5 FIV C3 C3 C 0 1 Y N N -54.952 6.168 0.247 0.311 1.791 0.001 C3 FIV 6 FIV C5 C5 C 0 1 Y N N -55.068 8.476 -1.321 -0.400 -0.923 -0.001 C5 FIV 7 FIV C2 C2 C 0 1 Y N N -55.762 8.434 -0.106 0.956 -0.565 -0.001 C2 FIV 8 FIV C6 C6 C 0 1 Y N N -56.512 9.536 0.336 1.966 -1.544 0.001 C6 FIV 9 FIV C10 C10 C 0 1 Y N N -57.198 9.477 1.557 3.273 -1.163 0.002 C10 FIV 10 FIV C9 C9 C 0 1 Y N N -57.148 8.319 2.346 3.627 0.184 0.000 C9 FIV 11 FIV C4 C4 C 0 1 Y N N -56.400 7.217 1.917 2.676 1.159 -0.001 C4 FIV 12 FIV C1 C1 C 0 1 Y N N -55.704 7.270 0.689 1.317 0.807 -0.003 C1 FIV 13 FIV H1 H1 H 0 1 N N N -52.331 6.708 -4.150 -4.663 0.372 0.006 H1 FIV 14 FIV H2 H2 H 0 1 N N N -53.683 5.370 -1.292 -1.762 2.189 0.004 H2 FIV 15 FIV H3 H3 H 0 1 N N N -54.909 5.273 0.850 0.580 2.837 0.004 H3 FIV 16 FIV H4 H4 H 0 1 N N N -55.112 9.364 -1.935 -0.689 -1.964 0.001 H4 FIV 17 FIV H5 H5 H 0 1 N N N -56.560 10.431 -0.266 1.706 -2.592 0.003 H5 FIV 18 FIV H6 H6 H 0 1 N N N -57.769 10.330 1.893 4.047 -1.916 0.003 H6 FIV 19 FIV H7 H7 H 0 1 N N N -57.685 8.278 3.282 4.671 0.460 0.001 H7 FIV 20 FIV H8 H8 H 0 1 N N N -56.355 6.326 2.525 2.966 2.200 -0.001 H8 FIV 21 # # 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 FIV O2 C11 DOUB N N 1 FIV O1 C11 SING N N 2 FIV C11 C7 SING N N 3 FIV C7 C5 DOUB Y N 4 FIV C7 C8 SING Y N 5 FIV C5 C2 SING Y N 6 FIV C8 C3 DOUB Y N 7 FIV C2 C6 DOUB Y N 8 FIV C2 C1 SING Y N 9 FIV C3 C1 SING Y N 10 FIV C6 C10 SING Y N 11 FIV C1 C4 DOUB Y N 12 FIV C10 C9 DOUB Y N 13 FIV C4 C9 SING Y N 14 FIV O1 H1 SING N N 15 FIV C8 H2 SING N N 16 FIV C3 H3 SING N N 17 FIV C5 H4 SING N N 18 FIV C6 H5 SING N N 19 FIV C10 H6 SING N N 20 FIV C9 H7 SING N N 21 FIV C4 H8 SING N N 22 # # 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 FIV SMILES ACDLabs 12.01 "O=C(O)c2ccc1c(cccc1)c2" FIV InChI InChI 1.03 "InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)" FIV InChIKey InChI 1.03 UOBYKYZJUGYBDK-UHFFFAOYSA-N FIV SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc2ccccc2c1" FIV SMILES CACTVS 3.370 "OC(=O)c1ccc2ccccc2c1" FIV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)C(=O)O" FIV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)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 FIV "SYSTEMATIC NAME" ACDLabs 12.01 "naphthalene-2-carboxylic acid" FIV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "naphthalene-2-carboxylic 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 FIV "Create component" 2012-04-10 PDBJ FIV "Initial release" 2013-02-15 RCSB FIV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FIV _pdbx_chem_comp_synonyms.name "2-naphthoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##