data_CRS
# 
_chem_comp.id                                    CRS 
_chem_comp.name                                  M-CRESOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 O" 
_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                    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                        108.138 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CRS 
_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        1ZEH 
_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 
CRS C1  C1  C 0 1 Y N N 5.811 9.106 -9.902  -0.303 0.022  -1.177 C1  CRS 1  
CRS C2  C2  C 0 1 Y N N 6.667 9.149 -8.844  -0.984 0.012  0.031  C2  CRS 2  
CRS C3  C3  C 0 1 Y N N 6.267 8.344 -7.741  -0.280 0.001  1.219  C3  CRS 3  
CRS C4  C4  C 0 1 Y N N 5.070 7.670 -7.838  1.102  -0.011 1.205  C4  CRS 4  
CRS C5  C5  C 0 1 Y N N 4.217 7.649 -8.900  1.783  -0.006 0.001  C5  CRS 5  
CRS C6  C6  C 0 1 Y N N 4.608 8.444 -10.003 1.083  0.010  -1.189 C6  CRS 6  
CRS C7  C7  C 0 1 N N N 7.170 8.317 -6.553  -1.019 -0.004 2.533  C7  CRS 7  
CRS O1  O1  O 0 1 N N N 6.225 9.901 -11.001 -0.994 0.038  -2.347 O1  CRS 8  
CRS H2  H2  H 0 1 N N N 7.580 9.765 -8.876  -2.064 0.021  0.043  H2  CRS 9  
CRS H4  H4  H 0 1 N N N 4.757 7.077 -6.961  1.651  -0.024 2.135  H4  CRS 10 
CRS H5  H5  H 0 1 N N N 3.295 7.044 -8.869  2.863  -0.015 -0.007 H5  CRS 11 
CRS H6  H6  H 0 1 N N N 3.993 8.544 -10.913 1.615  0.015  -2.129 H6  CRS 12 
CRS H71 1H7 H 0 1 N N N 6.856 7.686 -5.688  -1.188 1.022  2.858  H71 CRS 13 
CRS H72 2H7 H 0 1 N N N 8.196 8.022 -6.874  -1.977 -0.508 2.408  H72 CRS 14 
CRS H73 3H7 H 0 1 N N N 7.353 9.359 -6.203  -0.426 -0.530 3.281  H73 CRS 15 
CRS HO1 HO1 H 0 1 N N N 5.627 9.871 -11.739 -1.144 -0.883 -2.596 HO1 CRS 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 
CRS C1 C2  DOUB Y N 1  
CRS C1 C6  SING Y N 2  
CRS C1 O1  SING N N 3  
CRS C2 C3  SING Y N 4  
CRS C2 H2  SING N N 5  
CRS C3 C4  DOUB Y N 6  
CRS C3 C7  SING N N 7  
CRS C4 C5  SING Y N 8  
CRS C4 H4  SING N N 9  
CRS C5 C6  DOUB Y N 10 
CRS C5 H5  SING N N 11 
CRS C6 H6  SING N N 12 
CRS C7 H71 SING N N 13 
CRS C7 H72 SING N N 14 
CRS C7 H73 SING N N 15 
CRS O1 HO1 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 
CRS SMILES           ACDLabs              10.04 Oc1cc(ccc1)C                                 
CRS InChI            InChI                1.02b InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 
CRS InChIKey         InChI                1.02b RLSSMJSEOOYNOY-UHFFFAOYAJ                    
CRS SMILES_CANONICAL CACTVS               3.341 Cc1cccc(O)c1                                 
CRS SMILES           CACTVS               3.341 Cc1cccc(O)c1                                 
CRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)O                                 
CRS SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)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 
CRS "SYSTEMATIC NAME" ACDLabs              10.04 3-methylphenol 
CRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methylphenol 
# 
