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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3 
DMW InChIKey         InChI                1.02b LGFDNUSAWCHVJN-UHFFFAOYAT                                           
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                                           
# 
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 
# 
