data_MCW
# 
_chem_comp.id                                    MCW 
_chem_comp.name                                  2-methoxycyclohexa-2,5-diene-1,4-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-12 
_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                        138.121 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MCW 
_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        3HSW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
MCW C7  C7  C 0 1 N N N -33.428 18.242 -8.124 2.454  1.729  -0.000 C7  MCW 1  
MCW O3  O3  O 0 1 N N N -34.256 18.635 -6.956 2.088  0.348  0.002  O3  MCW 2  
MCW C6  C6  C 0 1 N N N -35.604 18.312 -6.965 0.765  0.062  0.002  C6  MCW 3  
MCW C5  C5  C 0 1 N N N -36.307 18.121 -8.156 -0.143 1.061  -0.000 C5  MCW 4  
MCW C3  C3  C 0 1 N N N -37.638 17.789 -8.119 -1.577 0.749  -0.000 C3  MCW 5  
MCW O1  O1  O 0 1 N N N -38.259 17.627 -9.140 -2.393 1.650  -0.002 O1  MCW 6  
MCW C1  C1  C 0 1 N N N -38.319 17.653 -6.950 -2.031 -0.658 0.002  C1  MCW 7  
MCW C2  C2  C 0 1 N N N -37.645 17.855 -5.760 -1.137 -1.655 0.004  C2  MCW 8  
MCW C4  C4  C 0 1 N N N -36.299 18.180 -5.764 0.308  -1.350 -0.002 C4  MCW 9  
MCW O2  O2  O 0 1 N N N -35.752 18.338 -4.681 1.120  -2.252 -0.004 O2  MCW 10 
MCW H7  H7  H 0 1 N N N -34.069 18.145 -9.013 3.540  1.817  0.000  H7  MCW 11 
MCW H7A H7A H 0 1 N N N -32.663 19.011 -8.306 2.050  2.210  -0.891 H7A MCW 12 
MCW H7B H7B H 0 1 N N N -32.938 17.279 -7.918 2.049  2.214  0.889  H7B MCW 13 
MCW H5  H5  H 0 1 N N N -35.804 18.234 -9.105 0.186  2.090  -0.002 H5  MCW 14 
MCW H1  H1  H 0 1 N N N -39.367 17.392 -6.951 -3.088 -0.883 0.002  H1  MCW 15 
MCW H2  H2  H 0 1 N N N -38.171 17.759 -4.822 -1.472 -2.681 0.006  H2  MCW 16 
# 
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 
MCW C7 O3  SING N N 1  
MCW O3 C6  SING N N 2  
MCW C6 C5  DOUB N N 3  
MCW C6 C4  SING N N 4  
MCW C5 C3  SING N N 5  
MCW C3 O1  DOUB N N 6  
MCW C3 C1  SING N N 7  
MCW C1 C2  DOUB N N 8  
MCW C2 C4  SING N N 9  
MCW C4 O2  DOUB N N 10 
MCW C7 H7  SING N N 11 
MCW C7 H7A SING N N 12 
MCW C7 H7B SING N N 13 
MCW C5 H5  SING N N 14 
MCW C1 H1  SING N N 15 
MCW C2 H2  SING N N 16 
# 
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 
MCW SMILES           ACDLabs              10.04 "O=C1C=CC(=O)C=C1OC"                                
MCW SMILES_CANONICAL CACTVS               3.341 "COC1=CC(=O)C=CC1=O"                                
MCW SMILES           CACTVS               3.341 "COC1=CC(=O)C=CC1=O"                                
MCW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC1=CC(=O)C=CC1=O"                                
MCW SMILES           "OpenEye OEToolkits" 1.5.0 "COC1=CC(=O)C=CC1=O"                                
MCW InChI            InChI                1.03  "InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3" 
MCW InChIKey         InChI                1.03  ZJKWJHONFFKJHG-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 
MCW "SYSTEMATIC NAME" ACDLabs              10.04 2-methoxycyclohexa-2,5-diene-1,4-dione 
MCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methoxycyclohexa-2,5-diene-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 
MCW "Create component"  2009-06-12 PDBJ 
MCW "Modify descriptor" 2011-06-04 RCSB 
# 
