data_1HN # _chem_comp.id 1HN _chem_comp.name "1-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 2010-06-22 _chem_comp.pdbx_modified_date 2011-07-08 _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 1HN _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 3NKT _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 1HN C1 C1 C 0 1 Y N N -9.955 -26.434 -25.522 0.360 0.725 0.009 C1 1HN 1 1HN O1 O1 O 0 1 N N N -11.077 -26.892 -24.878 0.764 2.018 0.018 O1 1HN 2 1HN C2 C2 C 0 1 Y N N -9.491 -25.044 -25.344 1.297 -0.306 0.004 C2 1HN 3 1HN O2 O2 O 0 1 N N N -9.844 -22.975 -24.309 3.101 1.170 0.014 O2 1HN 4 1HN C3 C3 C 0 1 Y N N -8.341 -24.557 -25.980 0.877 -1.649 -0.005 C3 1HN 5 1HN O3 O3 O 0 1 N N N -11.344 -24.619 -23.938 3.644 -0.984 0.001 O3 1HN 6 1HN C4 C4 C 0 1 Y N N -7.557 -25.345 -26.822 -0.441 -1.967 -0.009 C4 1HN 7 1HN C5 C5 C 0 1 Y N N -7.146 -27.463 -27.931 -2.785 -1.261 -0.008 C5 1HN 8 1HN C6 C6 C 0 1 Y N N -7.509 -28.805 -28.144 -3.706 -0.257 -0.003 C6 1HN 9 1HN C7 C7 C 0 1 Y N N -8.649 -29.366 -27.539 -3.310 1.079 0.006 C7 1HN 10 1HN C8 C8 C 0 1 Y N N -9.459 -28.617 -26.673 -1.991 1.417 0.023 C8 1HN 11 1HN C9 C9 C 0 1 N N N -10.286 -24.152 -24.462 2.735 0.011 0.007 C9 1HN 12 1HN C4A C4A C 0 1 Y N N -7.915 -26.671 -27.066 -1.416 -0.950 -0.004 C4A 1HN 13 1HN C8A C8A C 0 1 Y N N -9.126 -27.282 -26.415 -1.014 0.409 0.011 C8A 1HN 14 1HN HO1 HO1 H 0 1 N N N -11.454 -26.190 -24.361 0.883 2.399 -0.863 HO1 1HN 15 1HN H3 H3 H 0 1 N N N -8.050 -23.531 -25.811 1.615 -2.438 -0.010 H3 1HN 16 1HN HO3 HO3 H 0 1 N N N -11.759 -23.948 -23.409 4.576 -0.726 0.004 HO3 1HN 17 1HN H4 H4 H 0 1 N N N -6.674 -24.929 -27.285 -0.745 -3.003 -0.017 H4 1HN 18 1HN H5 H5 H 0 1 N N N -6.283 -27.046 -28.429 -3.107 -2.291 -0.015 H5 1HN 19 1HN H6 H6 H 0 1 N N N -6.898 -29.420 -28.788 -4.758 -0.500 -0.006 H6 1HN 20 1HN H7 H7 H 0 1 N N N -8.905 -30.395 -27.746 -4.059 1.856 0.010 H7 1HN 21 1HN H8 H8 H 0 1 N N N -10.327 -29.064 -26.212 -1.697 2.457 0.029 H8 1HN 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 1HN C8A C1 DOUB Y N 1 1HN C1 C2 SING Y N 2 1HN C1 O1 SING N N 3 1HN O1 HO1 SING N N 4 1HN C3 C2 DOUB Y N 5 1HN C2 C9 SING N N 6 1HN C9 O2 DOUB N N 7 1HN C4 C3 SING Y N 8 1HN C3 H3 SING N N 9 1HN C9 O3 SING N N 10 1HN O3 HO3 SING N N 11 1HN C4A C4 DOUB Y N 12 1HN C4 H4 SING N N 13 1HN C6 C5 DOUB Y N 14 1HN C5 C4A SING Y N 15 1HN C5 H5 SING N N 16 1HN C6 C7 SING Y N 17 1HN C6 H6 SING N N 18 1HN C7 C8 DOUB Y N 19 1HN C7 H7 SING N N 20 1HN C8 C8A SING Y N 21 1HN C8 H8 SING N N 22 1HN C4A C8A SING Y 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 1HN SMILES ACDLabs 12.01 "O=C(O)c2ccc1ccccc1c2O" 1HN SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc2ccccc2c1O" 1HN SMILES CACTVS 3.370 "OC(=O)c1ccc2ccccc2c1O" 1HN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc(c2O)C(=O)O" 1HN SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc(c2O)C(=O)O" 1HN InChI InChI 1.03 "InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)" 1HN InChIKey InChI 1.03 SJJCQDRGABAVBB-UHFFFAOYSA-N # 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 1HN "SYSTEMATIC NAME" ACDLabs 12.01 "1-hydroxynaphthalene-2-carboxylic acid" 1HN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-hydroxynaphthalene-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 1HN "Create component" 2010-06-22 RCSB 1HN "Modify aromatic_flag" 2011-06-04 RCSB 1HN "Modify descriptor" 2011-06-04 RCSB #