data_DMW # _chem_comp.id DMW _chem_comp.name 2,3-DIMETHYL-1,4-NAPHTHOQUINONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 186.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DMW _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 ? _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 DMW C5 C5 C 0 1 N N N 19.475 -11.589 -49.684 0.669 -0.002 1.714 C5 DMW 1 DMW C5M C5M C 0 1 N N N 19.489 -11.863 -48.185 1.413 -0.003 3.025 C5M DMW 2 DMW C4 C4 C 0 1 N N N 20.783 -11.853 -50.409 1.427 0.002 0.449 C4 DMW 3 DMW O4 O4 O 0 1 N N N 21.781 -12.261 -49.808 2.642 0.005 0.465 O4 DMW 4 DMW C3 C3 C 0 1 Y N N 20.880 -11.624 -51.869 0.703 -0.002 -0.840 C3 DMW 5 DMW C2 C2 C 0 1 Y N N 19.744 -11.152 -52.597 -0.703 -0.000 -0.840 C2 DMW 6 DMW C1 C1 C 0 1 N N N 18.438 -10.884 -51.880 -1.427 0.000 0.449 C1 DMW 7 DMW O1 O1 O 0 1 N N N 17.449 -10.474 -52.514 -2.642 0.001 0.465 O1 DMW 8 DMW C6 C6 C 0 1 N N N 18.313 -11.110 -50.400 -0.669 -0.000 1.714 C6 DMW 9 DMW C3A C3A C 0 1 Y N N 22.144 -11.883 -52.568 1.393 -0.003 -2.046 C3A DMW 10 DMW C3B C3B C 0 1 Y N N 22.266 -11.675 -53.967 0.690 -0.001 -3.241 C3B DMW 11 DMW C3C C3C C 0 1 Y N N 21.130 -11.200 -54.712 -0.690 0.000 -3.241 C3C DMW 12 DMW C3D C3D C 0 1 Y N N 19.876 -10.941 -54.027 -1.393 0.000 -2.046 C3D DMW 13 DMW C6M C6M C 0 1 N N N 16.922 -10.813 -49.723 -1.412 0.000 3.025 C6M DMW 14 DMW H5M1 1H5M H 0 0 N N N 18.529 -11.669 -47.653 2.486 -0.004 2.835 H5M1 DMW 15 DMW H5M2 2H5M H 0 0 N N N 20.316 -11.293 -47.701 1.146 0.887 3.594 H5M2 DMW 16 DMW H5M3 3H5M H 0 0 N N N 19.829 -12.907 -47.991 1.144 -0.892 3.595 H5M3 DMW 17 DMW H3A H3A H 0 1 N N N 23.015 -12.246 -51.996 2.473 -0.005 -2.052 H3A DMW 18 DMW H3B H3B H 0 1 N N N 23.223 -11.876 -54.478 1.227 -0.001 -4.178 H3B DMW 19 DMW H3C H3C H 0 1 N N N 21.212 -11.033 -55.799 -1.227 0.001 -4.179 H3C DMW 20 DMW H3D H3D H 0 1 N N N 19.009 -10.578 -54.603 -2.473 0.001 -2.052 H3D DMW 21 DMW H6M1 1H6M H 0 0 N N N 16.026 -10.444 -50.275 -2.486 0.001 2.835 H6M1 DMW 22 DMW H6M2 2H6M H 0 0 N N N 17.110 -10.098 -48.889 -1.146 -0.889 3.595 H6M2 DMW 23 DMW H6M3 3H6M H 0 0 N N N 16.615 -11.740 -49.185 -1.143 0.890 3.594 H6M3 DMW 24 # 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 DMW C5 C5M SING N N 1 DMW C5 C4 SING N N 2 DMW C5 C6 DOUB N N 3 DMW C5M H5M1 SING N N 4 DMW C5M H5M2 SING N N 5 DMW C5M H5M3 SING N N 6 DMW C4 O4 DOUB N N 7 DMW C4 C3 SING N N 8 DMW C3 C2 DOUB Y N 9 DMW C3 C3A SING Y N 10 DMW C2 C1 SING N N 11 DMW C2 C3D SING Y N 12 DMW C1 O1 DOUB N N 13 DMW C1 C6 SING N N 14 DMW C6 C6M SING N N 15 DMW C3A C3B DOUB Y N 16 DMW C3A H3A SING N N 17 DMW C3B C3C SING Y N 18 DMW C3B H3B SING N N 19 DMW C3C C3D DOUB Y N 20 DMW C3C H3C SING N N 21 DMW C3D H3D SING N N 22 DMW C6M H6M1 SING N N 23 DMW C6M H6M2 SING N N 24 DMW C6M H6M3 SING N N 25 # 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 DMW SMILES ACDLabs 10.04 "O=C2c1c(cccc1)C(=O)C(=C2C)C" DMW SMILES_CANONICAL CACTVS 3.341 "CC1=C(C)C(=O)c2ccccc2C1=O" DMW SMILES CACTVS 3.341 "CC1=C(C)C(=O)c2ccccc2C1=O" DMW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)c2ccccc2C1=O)C" DMW SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)c2ccccc2C1=O)C" DMW InChI InChI 1.03 "InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3" DMW InChIKey InChI 1.03 LGFDNUSAWCHVJN-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 DMW "SYSTEMATIC NAME" ACDLabs 10.04 2,3-dimethylnaphthalene-1,4-dione DMW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3-dimethylnaphthalene-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 DMW "Create component" 2005-05-14 EBI DMW "Modify descriptor" 2011-06-04 RCSB #