data_70V # _chem_comp.id 70V _chem_comp.name 2-methylcyclohexane-1,3-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-09 _chem_comp.pdbx_modified_date 2017-02-10 _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 126.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70V _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 5SWP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 70V C1 C1 C 0 1 N N N 58.808 44.897 71.909 -0.000 -1.634 -1.388 C1 70V 1 70V C2 C2 C 0 1 N N N 57.822 45.177 73.049 -0.000 -1.061 0.030 C2 70V 2 70V C3 C3 C 0 1 N N N 58.411 46.141 74.053 -1.221 -0.187 0.233 C3 70V 3 70V C4 C4 C 0 1 N N N 58.959 45.639 75.373 -1.251 1.164 -0.446 C4 70V 4 70V C5 C5 C 0 1 N N N 59.383 44.176 75.251 0.000 1.951 -0.048 C5 70V 5 70V C6 C6 C 0 1 N N N 58.237 43.260 74.805 1.251 1.164 -0.446 C6 70V 6 70V C7 C7 C 0 1 N N N 57.392 43.891 73.716 1.221 -0.187 0.233 C7 70V 7 70V O8 O1 O 0 1 N N N 58.441 47.335 73.805 -2.145 -0.559 0.917 O8 70V 8 70V O9 O2 O 0 1 N N N 56.346 43.354 73.385 2.145 -0.559 0.917 O9 70V 9 70V H1 H1 H 0 1 N N N 59.106 45.846 71.440 0.899 -2.232 -1.539 H1 70V 10 70V H2 H2 H 0 1 N N N 59.698 44.391 72.311 -0.881 -2.261 -1.527 H2 70V 11 70V H3 H3 H 0 1 N N N 58.327 44.252 71.159 -0.018 -0.817 -2.110 H3 70V 12 70V H4 H4 H 0 1 N N N 56.929 45.647 72.611 0.001 -1.873 0.758 H4 70V 13 70V H5 H5 H 0 1 N N N 59.831 46.247 75.658 -1.268 1.028 -1.528 H5 70V 14 70V H6 H6 H 0 1 N N N 58.181 45.728 76.146 -2.142 1.709 -0.134 H6 70V 15 70V H7 H7 H 0 1 N N N 59.746 43.833 76.231 0.000 2.915 -0.557 H7 70V 16 70V H8 H8 H 0 1 N N N 60.196 44.106 74.513 0.000 2.110 1.031 H8 70V 17 70V H9 H9 H 0 1 N N N 57.595 43.047 75.673 1.268 1.028 -1.528 H9 70V 18 70V H10 H10 H 0 1 N N N 58.662 42.320 74.424 2.141 1.711 -0.134 H10 70V 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 70V C1 C2 SING N N 1 70V C2 C7 SING N N 2 70V C2 C3 SING N N 3 70V O9 C7 DOUB N N 4 70V C7 C6 SING N N 5 70V O8 C3 DOUB N N 6 70V C3 C4 SING N N 7 70V C6 C5 SING N N 8 70V C5 C4 SING N N 9 70V C1 H1 SING N N 10 70V C1 H2 SING N N 11 70V C1 H3 SING N N 12 70V C2 H4 SING N N 13 70V C4 H5 SING N N 14 70V C4 H6 SING N N 15 70V C5 H7 SING N N 16 70V C5 H8 SING N N 17 70V C6 H9 SING N N 18 70V C6 H10 SING N N 19 # 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 70V SMILES ACDLabs 12.01 "CC1C(CCCC1=O)=O" 70V InChI InChI 1.03 "InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3" 70V InChIKey InChI 1.03 VSGJHHIAMHUZKF-UHFFFAOYSA-N 70V SMILES_CANONICAL CACTVS 3.385 "CC1C(=O)CCCC1=O" 70V SMILES CACTVS 3.385 "CC1C(=O)CCCC1=O" 70V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1C(=O)CCCC1=O" 70V SMILES "OpenEye OEToolkits" 2.0.5 "CC1C(=O)CCCC1=O" # 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 70V "SYSTEMATIC NAME" ACDLabs 12.01 2-methylcyclohexane-1,3-dione 70V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 2-methylcyclohexane-1,3-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 70V "Create component" 2016-08-09 RCSB 70V "Initial release" 2017-02-15 RCSB #