data_61N # _chem_comp.id 61N _chem_comp.name "6-hydroxynaphthalene-1-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 "6-HYDROXY-1-NAPHTHOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-22 _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 188.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 61N _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 4MCH _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 61N O20 O20 O 0 1 N N N 6.047 46.907 22.627 -3.717 -0.659 0.089 O20 61N 1 61N C11 C11 C 0 1 N N N 5.080 46.741 21.859 -2.396 -0.907 -0.009 C11 61N 2 61N O21 O21 O 0 1 N N N 4.154 47.576 21.805 -1.998 -2.052 -0.099 O21 61N 3 61N C6 C6 C 0 1 Y N N 5.027 45.517 20.980 -1.435 0.210 -0.009 C6 61N 4 61N C10 C10 C 0 1 Y N N 4.877 44.237 21.526 0.005 -0.045 0.004 C10 61N 5 61N C5 C5 C 0 1 Y N N 4.634 44.092 22.890 0.516 -1.348 0.016 C5 61N 6 61N C4 C4 C 0 1 Y N N 4.629 42.824 23.462 1.864 -1.545 0.028 C4 61N 7 61N C3 C3 C 0 1 Y N N 4.865 41.700 22.680 2.746 -0.461 0.028 C3 61N 8 61N O2 O2 O 0 1 N N N 4.853 40.478 23.279 4.086 -0.687 0.040 O2 61N 9 61N C2 C2 C 0 1 Y N N 5.103 41.832 21.306 2.279 0.823 0.017 C2 61N 10 61N C1 C1 C 0 1 Y N N 5.112 43.106 20.731 0.894 1.058 0.004 C1 61N 11 61N C8 C8 C 0 1 Y N N 5.345 43.258 19.360 0.375 2.364 -0.008 C8 61N 12 61N C7 C7 C 0 1 Y N N 5.346 44.534 18.790 -0.969 2.577 -0.021 C7 61N 13 61N C9 C9 C 0 1 Y N N 5.114 45.653 19.595 -1.877 1.526 -0.027 C9 61N 14 61N H1 H1 H 0 1 N N N 5.935 47.719 23.108 -4.309 -1.423 0.084 H1 61N 15 61N H2 H2 H 0 1 N N N 4.450 44.962 23.502 -0.156 -2.194 0.017 H2 61N 16 61N H3 H3 H 0 1 N N N 4.441 42.713 24.520 2.256 -2.551 0.038 H3 61N 17 61N H4 H4 H 0 1 N N N 4.677 40.581 24.207 4.480 -0.757 -0.840 H4 61N 18 61N H5 H5 H 0 1 N N N 5.278 40.958 20.697 2.970 1.653 0.017 H5 61N 19 61N H6 H6 H 0 1 N N N 5.524 42.390 18.743 1.049 3.207 -0.008 H6 61N 20 61N H7 H7 H 0 1 N N N 5.525 44.655 17.732 -1.340 3.591 -0.030 H7 61N 21 61N H8 H8 H 0 1 N N N 5.002 46.627 19.142 -2.937 1.735 -0.037 H8 61N 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 61N C7 C8 DOUB Y N 1 61N C7 C9 SING Y N 2 61N C8 C1 SING Y N 3 61N C9 C6 DOUB Y N 4 61N C1 C2 DOUB Y N 5 61N C1 C10 SING Y N 6 61N C6 C10 SING Y N 7 61N C6 C11 SING N N 8 61N C2 C3 SING Y N 9 61N C10 C5 DOUB Y N 10 61N O21 C11 DOUB N N 11 61N C11 O20 SING N N 12 61N C3 O2 SING N N 13 61N C3 C4 DOUB Y N 14 61N C5 C4 SING Y N 15 61N O20 H1 SING N N 16 61N C5 H2 SING N N 17 61N C4 H3 SING N N 18 61N O2 H4 SING N N 19 61N C2 H5 SING N N 20 61N C8 H6 SING N N 21 61N C7 H7 SING N N 22 61N 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 61N SMILES ACDLabs 12.01 "O=C(O)c1cccc2c1ccc(O)c2" 61N InChI InChI 1.03 "InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)" 61N InChIKey InChI 1.03 JCJUKCIXTRWAQY-UHFFFAOYSA-N 61N SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc2cc(O)ccc12" 61N SMILES CACTVS 3.385 "OC(=O)c1cccc2cc(O)ccc12" 61N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cc(ccc2c(c1)C(=O)O)O" 61N SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cc(ccc2c(c1)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 61N "SYSTEMATIC NAME" ACDLabs 12.01 "6-hydroxynaphthalene-1-carboxylic acid" 61N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-oxidanylnaphthalene-1-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 61N "Create component" 2013-08-22 RCSB 61N "Initial release" 2013-09-04 RCSB 61N "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 61N _pdbx_chem_comp_synonyms.name "6-HYDROXY-1-NAPHTHOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##