data_MBN
# 
_chem_comp.id                                    MBN 
_chem_comp.name                                  TOLUENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        92.138 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MBN 
_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        1JLX 
_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 
MBN C   C  C 0 1 N N N 48.787 87.978 27.427 0.000  0.001  2.432  C   MBN 1  
MBN C1  C1 C 0 1 Y N N 48.336 86.589 27.713 0.000  0.001  0.925  C1  MBN 2  
MBN C2  C2 C 0 1 Y N N 49.158 85.719 28.393 1.197  -0.000 0.234  C2  MBN 3  
MBN C3  C3 C 0 1 Y N N 48.748 84.430 28.680 1.197  -0.000 -1.147 C3  MBN 4  
MBN C4  C4 C 0 1 Y N N 47.492 84.003 28.279 0.000  0.000  -1.838 C4  MBN 5  
MBN C5  C5 C 0 1 Y N N 46.667 84.868 27.599 -1.197 0.001  -1.147 C5  MBN 6  
MBN C6  C6 C 0 1 Y N N 47.092 86.156 27.319 -1.197 -0.003 0.234  C6  MBN 7  
MBN H1  1H H 0 1 N N N 48.121 88.682 26.876 0.889  -0.514 2.796  H1  MBN 8  
MBN H2A 2H H 0 1 N N N 49.084 88.455 28.389 0.001  1.028  2.796  H2A MBN 9  
MBN H3A 3H H 0 1 N N N 49.763 87.926 26.891 -0.890 -0.511 2.796  H3A MBN 10 
MBN H2  H2 H 0 1 N N N 50.157 86.059 28.711 2.132  -0.001 0.774  H2  MBN 11 
MBN H3  H3 H 0 1 N N N 49.419 83.746 29.225 2.132  -0.001 -1.687 H3  MBN 12 
MBN H4  H4 H 0 1 N N N 47.150 82.978 28.500 0.000  0.001  -2.918 H4  MBN 13 
MBN H5  H5 H 0 1 N N N 45.667 84.529 27.279 -2.132 0.002  -1.687 H5  MBN 14 
MBN H6  H6 H 0 1 N N N 46.428 86.848 26.773 -2.132 -0.002 0.774  H6  MBN 15 
# 
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 
MBN C  C1  SING N N 1  
MBN C  H1  SING N N 2  
MBN C  H2A SING N N 3  
MBN C  H3A SING N N 4  
MBN C1 C2  DOUB Y N 5  
MBN C1 C6  SING Y N 6  
MBN C2 C3  SING Y N 7  
MBN C2 H2  SING N N 8  
MBN C3 C4  DOUB Y N 9  
MBN C3 H3  SING N N 10 
MBN C4 C5  SING Y N 11 
MBN C4 H4  SING N N 12 
MBN C5 C6  DOUB Y N 13 
MBN C5 H5  SING N N 14 
MBN C6 H6  SING N N 15 
# 
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 
MBN SMILES           ACDLabs              10.04 c1ccccc1C                                
MBN SMILES_CANONICAL CACTVS               3.341 Cc1ccccc1                                
MBN SMILES           CACTVS               3.341 Cc1ccccc1                                
MBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1                                
MBN SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccccc1                                
MBN InChI            InChI                1.03  InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 
MBN InChIKey         InChI                1.03  YXFVVABEGXRONW-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 
MBN "SYSTEMATIC NAME" ACDLabs              10.04 methylbenzene 
MBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 methylbenzene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MBN "Create component"  1999-07-08 EBI  
MBN "Modify descriptor" 2011-06-04 RCSB 
# 
