data_BZJ # _chem_comp.id BZJ _chem_comp.name "3-hydroxynaphthalene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-06 _chem_comp.pdbx_modified_date 2018-09-07 _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 188.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZJ _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 6AWW _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 BZJ C10 C1 C 0 1 N N N -6.897 3.359 -1.824 2.600 0.641 -0.005 C10 BZJ 1 BZJ O1 O1 O 0 1 N N N -6.074 3.617 -0.935 2.877 1.959 0.006 O1 BZJ 2 BZJ O O2 O 0 1 N N N -6.533 3.219 -3.015 3.505 -0.170 -0.010 O BZJ 3 BZJ C6 C2 C 0 1 Y N N -8.336 3.166 -1.465 1.199 0.182 -0.005 C6 BZJ 4 BZJ C7 C3 C 0 1 Y N N -9.296 3.327 -2.455 0.170 1.110 0.001 C7 BZJ 5 BZJ C8 C4 C 0 1 Y N N -10.640 3.139 -2.190 -1.160 0.667 0.001 C8 BZJ 6 BZJ C3 C5 C 0 1 Y N N -11.065 2.777 -0.928 -1.436 -0.725 -0.005 C3 BZJ 7 BZJ C4 C6 C 0 1 Y N N -10.103 2.623 0.081 -0.375 -1.645 -0.011 C4 BZJ 8 BZJ C5 C7 C 0 1 Y N N -8.743 2.812 -0.184 0.914 -1.201 -0.016 C5 BZJ 9 BZJ O2 O3 O 0 1 N N N -7.844 2.647 0.829 1.933 -2.096 -0.028 O2 BZJ 10 BZJ C2 C8 C 0 1 Y N N -12.447 2.603 -0.748 -2.773 -1.160 -0.004 C2 BZJ 11 BZJ C1 C9 C 0 1 Y N N -13.380 2.773 -1.757 -3.780 -0.246 0.002 C1 BZJ 12 BZJ C C10 C 0 1 Y N N -12.928 3.130 -3.012 -3.510 1.122 0.007 C BZJ 13 BZJ C9 C11 C 0 1 Y N N -11.560 3.305 -3.211 -2.229 1.582 0.007 C9 BZJ 14 BZJ H1 H1 H 0 1 N N N -5.205 3.678 -1.315 3.811 2.212 0.005 H1 BZJ 15 BZJ H2 H2 H 0 1 N N N -8.987 3.605 -3.452 0.391 2.167 0.005 H2 BZJ 16 BZJ H3 H3 H 0 1 N N N -10.418 2.354 1.079 -0.581 -2.706 -0.015 H3 BZJ 17 BZJ H4 H4 H 0 1 N N N -8.304 2.408 1.625 2.232 -2.364 0.852 H4 BZJ 18 BZJ H5 H5 H 0 1 N N N -12.802 2.321 0.232 -2.999 -2.216 -0.009 H5 BZJ 19 BZJ H6 H6 H 0 1 N N N -14.434 2.630 -1.567 -4.806 -0.584 0.002 H6 BZJ 20 BZJ H7 H7 H 0 1 N N N -13.623 3.271 -3.826 -4.328 1.826 0.012 H7 BZJ 21 BZJ H8 H8 H 0 1 N N N -11.206 3.579 -4.194 -2.035 2.645 0.012 H8 BZJ 22 # 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 BZJ C9 C DOUB Y N 1 BZJ C9 C8 SING Y N 2 BZJ O C10 DOUB N N 3 BZJ C C1 SING Y N 4 BZJ C7 C8 DOUB Y N 5 BZJ C7 C6 SING Y N 6 BZJ C8 C3 SING Y N 7 BZJ C10 C6 SING N N 8 BZJ C10 O1 SING N N 9 BZJ C1 C2 DOUB Y N 10 BZJ C6 C5 DOUB Y N 11 BZJ C3 C2 SING Y N 12 BZJ C3 C4 DOUB Y N 13 BZJ C5 C4 SING Y N 14 BZJ C5 O2 SING N N 15 BZJ O1 H1 SING N N 16 BZJ C7 H2 SING N N 17 BZJ C4 H3 SING N N 18 BZJ O2 H4 SING N N 19 BZJ C2 H5 SING N N 20 BZJ C1 H6 SING N N 21 BZJ C H7 SING N N 22 BZJ C9 H8 SING N N 23 # 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 BZJ SMILES ACDLabs 12.01 "C(c1c(cc2c(c1)cccc2)O)(O)=O" BZJ InChI InChI 1.03 "InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)" BZJ InChIKey InChI 1.03 ALKYHXVLJMQRLQ-UHFFFAOYSA-N BZJ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc2ccccc2cc1O" BZJ SMILES CACTVS 3.385 "OC(=O)c1cc2ccccc2cc1O" BZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(c(cc2c1)C(=O)O)O" BZJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(c(cc2c1)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 BZJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxynaphthalene-2-carboxylic acid" BZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-oxidanylnaphthalene-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 BZJ "Create component" 2017-09-06 RCSB BZJ "Initial release" 2018-09-12 RCSB #