data_KSW # _chem_comp.id KSW _chem_comp.name "2-methylcyclopenta-2,4-dien-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-20 _chem_comp.pdbx_modified_date 2020-01-24 _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 94.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KSW _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 6S23 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KSW C1 C1 C 0 1 N N N -17.919 -16.442 45.400 2.158 -0.606 -0.001 C1 KSW 1 KSW C2 C2 C 0 1 N N N -17.680 -17.489 44.363 0.657 -0.463 -0.001 C2 KSW 2 KSW C3 C3 C 0 1 N N N -17.604 -18.825 44.451 -0.233 -1.458 0.002 C3 KSW 3 KSW C4 C4 C 0 1 N N N -17.158 -19.462 43.171 -1.605 -0.901 0.001 C4 KSW 4 KSW C5 C5 C 0 1 N N N -17.104 -18.323 42.165 -1.550 0.433 -0.003 C5 KSW 5 KSW C6 C6 C 0 1 N N N -17.480 -17.096 42.961 -0.109 0.817 0.002 C6 KSW 6 KSW O1 O1 O 0 1 N N N -17.581 -15.947 42.511 0.345 1.936 0.001 O1 KSW 7 KSW H1 H1 H 0 1 N N N -18.045 -16.920 46.382 2.519 -0.643 -1.029 H1 KSW 8 KSW H2 H2 H 0 1 N N N -17.059 -15.757 45.434 2.604 0.247 0.510 H2 KSW 9 KSW H3 H3 H 0 1 N N N -18.829 -15.877 45.148 2.435 -1.525 0.515 H3 KSW 10 KSW H4 H4 H 0 1 N N N -17.839 -19.381 45.347 0.010 -2.510 0.004 H4 KSW 11 KSW H5 H5 H 0 1 N N N -16.926 -20.503 43.000 -2.513 -1.486 0.002 H5 KSW 12 KSW H6 H6 H 0 1 N N N -16.853 -18.379 41.116 -2.393 1.109 -0.002 H6 KSW 13 # # 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 KSW C5 C6 SING N N 1 KSW C5 C4 DOUB N N 2 KSW O1 C6 DOUB N N 3 KSW C6 C2 SING N N 4 KSW C4 C3 SING N N 5 KSW C2 C3 DOUB N N 6 KSW C2 C1 SING N N 7 KSW C1 H1 SING N N 8 KSW C1 H2 SING N N 9 KSW C1 H3 SING N N 10 KSW C3 H4 SING N N 11 KSW C4 H5 SING N N 12 KSW C5 H6 SING N N 13 # # 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 KSW InChI InChI 1.03 "InChI=1S/C6H6O/c1-5-3-2-4-6(5)7/h2-4H,1H3" KSW InChIKey InChI 1.03 LYYZLRGLZHSYLN-UHFFFAOYSA-N KSW SMILES_CANONICAL CACTVS 3.385 CC1=CC=CC1=O KSW SMILES CACTVS 3.385 CC1=CC=CC1=O KSW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC1=CC=CC1=O KSW SMILES "OpenEye OEToolkits" 2.0.7 CC1=CC=CC1=O # _pdbx_chem_comp_identifier.comp_id KSW _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 "2-methylcyclopenta-2,4-dien-1-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 KSW "Create component" 2019-06-20 PDBE KSW "Initial release" 2020-01-29 RCSB ##