data_KJH # _chem_comp.id KJH _chem_comp.name 1-methylidenenaphthalen-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-24 _chem_comp.pdbx_modified_date 2020-01-03 _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 156.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJH _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 6RTM _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 KJH C10 C1 C 0 1 Y N N 138.511 0.018 27.863 -2.720 1.025 -0.002 C10 KJH 1 KJH C02 C2 C 0 1 Y N N 136.765 -0.043 26.227 -0.389 0.470 -0.001 C02 KJH 2 KJH C03 C3 C 0 1 Y N N 137.200 -1.295 25.799 -0.716 -0.901 -0.002 C03 KJH 3 KJH C04 C4 C 0 1 N N N 135.687 0.557 25.596 1.036 0.866 0.000 C04 KJH 4 KJH C05 C5 C 0 1 N N N 136.579 -1.968 24.763 0.345 -1.905 -0.002 C05 KJH 5 KJH C06 C6 C 0 1 Y N N 137.422 0.614 27.266 -1.400 1.426 -0.001 C06 KJH 6 KJH C07 C7 C 0 1 Y N N 138.280 -1.888 26.414 -2.063 -1.285 0.002 C07 KJH 7 KJH C08 C8 C 0 1 N N N 135.055 -0.139 24.555 2.056 -0.205 0.000 C08 KJH 8 KJH C09 C9 C 0 1 N N N 135.512 -1.385 24.133 1.648 -1.557 0.000 C09 KJH 9 KJH C11 C10 C 0 1 Y N N 138.926 -1.232 27.449 -3.047 -0.323 0.002 C11 KJH 10 KJH C12 C11 C 0 1 N N N 135.261 1.761 25.998 1.395 2.168 0.001 C12 KJH 11 KJH O01 O1 O 0 1 N N N 134.105 0.334 24.009 3.241 0.078 0.001 O01 KJH 12 KJH H101 H1 H 0 0 N N N 139.040 0.528 28.654 -3.505 1.767 -0.001 H101 KJH 13 KJH H051 H3 H 0 0 N N N 136.931 -2.941 24.455 0.080 -2.952 -0.003 H051 KJH 14 KJH H061 H4 H 0 0 N N N 137.080 1.582 27.600 -1.152 2.477 -0.000 H061 KJH 15 KJH H071 H5 H 0 0 N N N 138.622 -2.860 26.091 -2.328 -2.332 0.001 H071 KJH 16 KJH H091 H6 H 0 0 N N N 135.026 -1.890 23.311 2.399 -2.333 0.000 H091 KJH 17 KJH H111 H7 H 0 0 N N N 139.765 -1.704 27.938 -4.085 -0.621 0.006 H111 KJH 18 KJH H122 H8 H 0 0 N N N 135.758 2.265 26.814 0.637 2.937 0.000 H122 KJH 19 KJH H2 H9 H 0 1 N N N 134.421 2.228 25.506 2.440 2.440 0.002 H2 KJH 20 # # 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 KJH O01 C08 DOUB N N 1 KJH C09 C08 SING N N 2 KJH C09 C05 DOUB N N 3 KJH C08 C04 SING N N 4 KJH C05 C03 SING N N 5 KJH C04 C12 DOUB N N 6 KJH C04 C02 SING N N 7 KJH C03 C02 DOUB Y N 8 KJH C03 C07 SING Y N 9 KJH C02 C06 SING Y N 10 KJH C07 C11 DOUB Y N 11 KJH C06 C10 DOUB Y N 12 KJH C11 C10 SING Y N 13 KJH C10 H101 SING N N 14 KJH C05 H051 SING N N 15 KJH C06 H061 SING N N 16 KJH C07 H071 SING N N 17 KJH C09 H091 SING N N 18 KJH C11 H111 SING N N 19 KJH C12 H122 SING N N 20 KJH C12 H2 SING N N 21 # # 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 KJH InChI InChI 1.03 "InChI=1S/C11H8O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-7H,1H2" KJH InChIKey InChI 1.03 CPUOMPRQOCEZSL-UHFFFAOYSA-N KJH SMILES_CANONICAL CACTVS 3.385 "C=C1C(=O)C=Cc2ccccc12" KJH SMILES CACTVS 3.385 "C=C1C(=O)C=Cc2ccccc12" KJH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C=C1c2ccccc2C=CC1=O KJH SMILES "OpenEye OEToolkits" 2.0.7 C=C1c2ccccc2C=CC1=O # _pdbx_chem_comp_identifier.comp_id KJH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier 1-methylidenenaphthalen-2-one # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJH "Create component" 2019-05-24 PDBE KJH "Other modification" 2019-05-30 EBI KJH "Initial release" 2020-01-08 RCSB ##