data_8GK # _chem_comp.id 8GK _chem_comp.name "~{N}-oxidanylnaphthalene-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-06 _chem_comp.pdbx_modified_date 2018-02-16 _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 187.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8GK _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 5N1P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8GK C1 C1 C 0 1 N N N -34.827 13.829 51.083 -1.820 -0.346 -0.032 C1 8GK 1 8GK C2 C2 C 0 1 Y N N -35.511 13.161 49.936 -0.591 0.468 -0.021 C2 8GK 2 8GK C3 C3 C 0 1 Y N N -36.842 13.469 49.695 0.725 -0.167 -0.002 C3 8GK 3 8GK C4 C4 C 0 1 Y N N -37.502 12.879 48.623 1.880 0.652 0.007 C4 8GK 4 8GK C5 C5 C 0 1 Y N N -36.829 11.990 47.784 1.736 2.050 -0.003 C5 8GK 5 8GK C6 C6 C 0 1 Y N N -35.494 11.686 48.026 0.500 2.620 -0.021 C6 8GK 6 8GK C7 C7 C 0 1 Y N N -34.835 12.278 49.102 -0.659 1.855 -0.035 C7 8GK 7 8GK C8 C8 C 0 1 Y N N -38.836 13.191 48.399 3.149 0.049 0.025 C8 8GK 8 8GK C9 C9 C 0 1 Y N N -39.513 14.077 49.233 3.248 -1.309 0.033 C9 8GK 9 8GK C10 C10 C 0 1 Y N N -38.851 14.663 50.306 2.111 -2.112 0.024 C10 8GK 10 8GK C11 C11 C 0 1 Y N N -37.515 14.357 50.530 0.864 -1.560 0.007 C11 8GK 11 8GK O12 O1 O 0 1 N N N -34.645 15.026 50.987 -1.747 -1.556 -0.125 O12 8GK 12 8GK N13 N1 N 0 1 N N N -34.466 13.157 52.175 -3.025 0.251 0.068 N13 8GK 13 8GK O14 O2 O 0 1 N N N -34.518 13.844 53.387 -4.205 -0.531 0.058 O14 8GK 14 8GK H1 H1 H 0 1 N N N -37.344 11.539 46.949 2.614 2.678 0.008 H1 8GK 15 8GK H2 H2 H 0 1 N N N -34.970 10.994 47.383 0.419 3.697 -0.028 H2 8GK 16 8GK H3 H3 H 0 1 N N N -33.796 12.050 49.288 -1.622 2.343 -0.049 H3 8GK 17 8GK H4 H4 H 0 1 N N N -39.356 12.740 47.566 4.040 0.658 0.032 H4 8GK 18 8GK H5 H5 H 0 1 N N N -40.551 14.309 49.047 4.225 -1.771 0.047 H5 8GK 19 8GK H6 H6 H 0 1 N N N -39.370 15.349 50.959 2.217 -3.187 0.031 H6 8GK 20 8GK H7 H7 H 0 1 N N N -36.993 14.812 51.359 -0.011 -2.194 -0.001 H7 8GK 21 8GK H8 H8 H 0 1 N N N -34.171 12.203 52.128 -3.083 1.216 0.147 H8 8GK 22 8GK H9 H9 H 0 1 N N N -34.604 14.775 53.220 -5.019 -0.015 0.135 H9 8GK 23 # 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 8GK C5 C6 DOUB Y N 1 8GK C5 C4 SING Y N 2 8GK C6 C7 SING Y N 3 8GK C8 C4 DOUB Y N 4 8GK C8 C9 SING Y N 5 8GK C4 C3 SING Y N 6 8GK C7 C2 DOUB Y N 7 8GK C9 C10 DOUB Y N 8 8GK C3 C2 SING Y N 9 8GK C3 C11 DOUB Y N 10 8GK C2 C1 SING N N 11 8GK C10 C11 SING Y N 12 8GK O12 C1 DOUB N N 13 8GK C1 N13 SING N N 14 8GK N13 O14 SING N N 15 8GK C5 H1 SING N N 16 8GK C6 H2 SING N N 17 8GK C7 H3 SING N N 18 8GK C8 H4 SING N N 19 8GK C9 H5 SING N N 20 8GK C10 H6 SING N N 21 8GK C11 H7 SING N N 22 8GK N13 H8 SING N N 23 8GK O14 H9 SING N N 24 # 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 8GK InChI InChI 1.03 "InChI=1S/C11H9NO2/c13-11(12-14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14H,(H,12,13)" 8GK InChIKey InChI 1.03 JRZGPWOEHDOVMC-UHFFFAOYSA-N 8GK SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1cccc2ccccc12" 8GK SMILES CACTVS 3.385 "ONC(=O)c1cccc2ccccc12" 8GK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2C(=O)NO" 8GK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2C(=O)NO" # 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 8GK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-oxidanylnaphthalene-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8GK "Create component" 2017-02-06 EBI 8GK "Initial release" 2018-02-21 RCSB #