data_1NP # _chem_comp.id 1NP _chem_comp.name 1-NAPHTHOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms naphthalen-1-ol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 144.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NP _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 2ZVQ _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 1NP O1 O1 O 0 1 N N N 54.035 10.304 14.942 -1.771 2.020 0.029 O1 1NP 1 1NP C1 C1 C 0 1 Y N N 54.952 11.035 14.514 -1.357 0.726 0.016 C1 1NP 2 1NP C8A C8A C 0 1 Y N N 55.121 11.183 13.140 0.019 0.422 0.009 C8A 1NP 3 1NP C8 C8 C 0 1 Y N N 54.287 10.504 12.254 0.990 1.436 0.015 C8 1NP 4 1NP C7 C7 C 0 1 Y N N 54.452 10.656 10.878 2.310 1.104 0.008 C7 1NP 5 1NP C2 C2 C 0 1 Y N N 55.796 11.701 15.401 -2.272 -0.289 0.015 C2 1NP 6 1NP C3 C3 C 0 1 Y N N 56.811 12.515 14.902 -1.864 -1.620 0.002 C3 1NP 7 1NP C4 C4 C 0 1 Y N N 56.982 12.664 13.532 -0.543 -1.949 -0.010 C4 1NP 8 1NP C4A C4A C 0 1 Y N N 56.141 12.003 12.640 0.429 -0.934 -0.005 C4A 1NP 9 1NP C5 C5 C 0 1 Y N N 56.307 12.148 11.258 1.801 -1.239 -0.012 C5 1NP 10 1NP C6 C6 C 0 1 Y N N 55.467 11.475 10.378 2.715 -0.230 -0.005 C6 1NP 11 1NP HO1 HO1 H 0 1 N N N 54.181 10.118 15.862 -1.894 2.403 -0.851 HO1 1NP 12 1NP H8 H8 H 0 1 N N N 53.510 9.858 12.635 0.692 2.474 0.025 H8 1NP 13 1NP H7 H7 H 0 1 N N N 53.793 10.139 10.196 3.056 1.886 0.013 H7 1NP 14 1NP H2 H2 H 0 1 N N N 55.664 11.587 16.467 -3.327 -0.055 0.024 H2 1NP 15 1NP H3 H3 H 0 1 N N N 57.468 13.033 15.585 -2.607 -2.403 0.002 H3 1NP 16 1NP H4 H4 H 0 1 N N N 57.772 13.297 13.156 -0.243 -2.987 -0.020 H4 1NP 17 1NP H5 H5 H 0 1 N N N 57.090 12.785 10.874 2.129 -2.268 -0.022 H5 1NP 18 1NP H6 H6 H 0 1 N N N 55.599 11.585 9.312 3.769 -0.466 -0.011 H6 1NP 19 # # 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 1NP O1 C1 SING N N 1 1NP C1 C8A DOUB Y N 2 1NP C1 C2 SING Y N 3 1NP C8A C8 SING Y N 4 1NP C8A C4A SING Y N 5 1NP C8 C7 DOUB Y N 6 1NP C7 C6 SING Y N 7 1NP C2 C3 DOUB Y N 8 1NP C3 C4 SING Y N 9 1NP C4 C4A DOUB Y N 10 1NP C4A C5 SING Y N 11 1NP C5 C6 DOUB Y N 12 1NP O1 HO1 SING N N 13 1NP C8 H8 SING N N 14 1NP C7 H7 SING N N 15 1NP C2 H2 SING N N 16 1NP C3 H3 SING N N 17 1NP C4 H4 SING N N 18 1NP C5 H5 SING N N 19 1NP C6 H6 SING N N 20 # # 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 1NP SMILES ACDLabs 10.04 Oc2cccc1ccccc12 1NP SMILES_CANONICAL CACTVS 3.341 Oc1cccc2ccccc12 1NP SMILES CACTVS 3.341 Oc1cccc2ccccc12 1NP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2O" 1NP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2O" 1NP InChI InChI 1.03 "InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" 1NP InChIKey InChI 1.03 KJCVRFUGPWSIIH-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 1NP "SYSTEMATIC NAME" ACDLabs 10.04 naphthalen-1-ol 1NP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 naphthalen-1-ol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1NP "Create component" 2008-11-21 PDBJ 1NP "Modify aromatic_flag" 2011-06-04 RCSB 1NP "Modify descriptor" 2011-06-04 RCSB 1NP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1NP _pdbx_chem_comp_synonyms.name naphthalen-1-ol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##