data_NQ # _chem_comp.id NQ _chem_comp.name 2-HYDROXYNAPHTHOQUINONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-HYDROXY-1,4-NAPHTHOQUINONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-03 _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 174.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2D0E _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 NQ OAB OAB O 0 1 N N N -20.356 -36.576 113.014 1.288 -2.281 -0.006 OAB NQ 1 NQ CAK CAK C 0 1 N N N -21.361 -36.943 113.620 0.977 -1.108 -0.003 CAK NQ 2 NQ CAM CAM C 0 1 Y N N -22.559 -37.155 112.941 -0.449 -0.716 0.002 CAM NQ 3 NQ CAG CAG C 0 1 Y N N -22.625 -36.969 111.561 -1.452 -1.679 0.003 CAG NQ 4 NQ CAE CAE C 0 1 Y N N -23.816 -37.190 110.880 -2.782 -1.287 0.002 CAE NQ 5 NQ CAD CAD C 0 1 Y N N -24.951 -37.600 111.578 -3.116 0.054 0.000 CAD NQ 6 NQ CAF CAF C 0 1 Y N N -24.886 -37.785 112.956 -2.126 1.025 -0.001 CAF NQ 7 NQ CAL CAL C 0 1 Y N N -23.694 -37.564 113.637 -0.789 0.648 0.000 CAL NQ 8 NQ CAJ CAJ C 0 1 N N N -23.628 -37.760 115.018 0.286 1.667 0.000 CAJ NQ 9 NQ OAA OAA O 0 1 N N N -24.626 -38.121 115.641 0.003 2.849 -0.002 OAA NQ 10 NQ CAH CAH C 0 1 N N N -22.431 -37.550 115.694 1.690 1.248 0.000 CAH NQ 11 NQ CAI CAI C 0 1 N N N -21.300 -37.144 114.997 2.024 -0.059 0.002 CAI NQ 12 NQ OAC OAC O 0 1 N N N -20.123 -36.955 115.657 3.329 -0.417 0.003 OAC NQ 13 NQ HAG HAG H 0 1 N N N -21.729 -36.645 111.004 -1.197 -2.728 0.005 HAG NQ 14 NQ HAE HAE H 0 1 N N N -23.860 -37.040 109.788 -3.561 -2.034 0.003 HAE NQ 15 NQ HAD HAD H 0 1 N N N -25.898 -37.777 111.041 -4.155 0.348 -0.001 HAD NQ 16 NQ HAF HAF H 0 1 N N N -25.782 -38.108 113.510 -2.393 2.071 -0.002 HAF NQ 17 NQ HAH HAH H 0 1 N N N -22.378 -37.705 116.784 2.469 1.996 0.000 HAH NQ 18 NQ HAC HAC H 0 1 N N N -20.081 -37.092 116.596 3.844 0.402 0.003 HAC NQ 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 NQ OAB CAK DOUB N N 1 NQ CAK CAM SING N N 2 NQ CAK CAI SING N N 3 NQ CAM CAG SING Y N 4 NQ CAM CAL DOUB Y N 5 NQ CAG CAE DOUB Y N 6 NQ CAG HAG SING N N 7 NQ CAE CAD SING Y N 8 NQ CAE HAE SING N N 9 NQ CAD CAF DOUB Y N 10 NQ CAD HAD SING N N 11 NQ CAF CAL SING Y N 12 NQ CAF HAF SING N N 13 NQ CAL CAJ SING N N 14 NQ CAJ OAA DOUB N N 15 NQ CAJ CAH SING N N 16 NQ CAH CAI DOUB N N 17 NQ CAH HAH SING N N 18 NQ CAI OAC SING N N 19 NQ OAC HAC 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 NQ SMILES ACDLabs 10.04 "O=C2c1c(cccc1)C(=O)C(O)=C2" NQ SMILES_CANONICAL CACTVS 3.341 "OC1=CC(=O)c2ccccc2C1=O" NQ SMILES CACTVS 3.341 "OC1=CC(=O)c2ccccc2C1=O" NQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)C=C(C2=O)O" NQ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)C=C(C2=O)O" NQ InChI InChI 1.03 "InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H" NQ InChIKey InChI 1.03 CSFWPUWCSPOLJW-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 NQ "SYSTEMATIC NAME" ACDLabs 10.04 "2-hydroxynaphthalene-1,4-dione" NQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-hydroxynaphthalene-1,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NQ "Create component" 2005-08-03 PDBJ NQ "Modify descriptor" 2011-06-04 RCSB NQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NQ _pdbx_chem_comp_synonyms.name "2-HYDROXY-1,4-NAPHTHOQUINONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##