data_12M
# 
_chem_comp.id                                    12M 
_chem_comp.name                                  (2-ETHYLPHENYL)METHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-29 
_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                        136.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     12M 
_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        2F62 
_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 
12M CAH  CAH  C 0 1 N N N 1.244 22.251 16.422 -0.480 2.741  0.759  CAH  12M 1  
12M CAD  CAD  C 0 1 N N N 1.234 21.108 17.443 -0.119 2.059  -0.562 CAD  12M 2  
12M CAA  CAA  C 0 1 Y N N 2.643 20.788 17.977 0.465  0.698  -0.281 CAA  12M 3  
12M CAC  CAC  C 0 1 Y N N 3.431 21.859 18.411 1.836  0.537  -0.204 CAC  12M 4  
12M CAG  CAG  C 0 1 Y N N 4.714 21.653 18.910 2.372  -0.711 0.053  CAG  12M 5  
12M CAI  CAI  C 0 1 Y N N 5.226 20.362 18.983 1.537  -1.798 0.234  CAI  12M 6  
12M CAE  CAE  C 0 1 Y N N 4.453 19.287 18.555 0.167  -1.636 0.157  CAE  12M 7  
12M CAB  CAB  C 0 1 Y N N 3.163 19.490 18.055 -0.370 -0.388 -0.096 CAB  12M 8  
12M CAF  CAF  C 0 1 N N N 2.390 18.246 17.612 -1.864 -0.212 -0.179 CAF  12M 9  
12M OAJ  OAJ  O 0 1 N N N 2.986 17.056 18.120 -2.504 -1.471 0.037  OAJ  12M 10 
12M HAH1 1HAH H 0 0 N N N 1.952 22.039 15.587 -0.903 3.725  0.556  HAH1 12M 11 
12M HAH2 2HAH H 0 0 N N N 0.224 22.483 16.035 -1.212 2.135  1.293  HAH2 12M 12 
12M HAH3 3HAH H 0 0 N N N 1.732 23.162 16.842 0.417  2.849  1.369  HAH3 12M 13 
12M HAD1 1HAD H 0 0 N N N 0.746 20.198 17.023 -1.016 1.950  -1.172 HAD1 12M 14 
12M HAD2 2HAD H 0 0 N N N 0.526 21.320 18.278 0.612  2.665  -1.096 HAD2 12M 15 
12M HAC  HAC  H 0 1 N N N 3.033 22.886 18.359 2.488  1.386  -0.345 HAC  12M 16 
12M HAG  HAG  H 0 1 N N N 5.323 22.509 19.246 3.443  -0.836 0.113  HAG  12M 17 
12M HAI  HAI  H 0 1 N N N 6.241 20.191 19.379 1.956  -2.773 0.434  HAI  12M 18 
12M HAE  HAE  H 0 1 N N N 4.866 18.266 18.613 -0.486 -2.486 0.298  HAE  12M 19 
12M HAF1 1HAF H 0 0 N N N 2.280 18.207 16.503 -2.190 0.497  0.583  HAF1 12M 20 
12M HAF2 2HAF H 0 0 N N N 1.312 18.314 17.890 -2.131 0.167  -1.165 HAF2 12M 21 
12M HAJ  HAJ  H 0 1 N N N 2.506 16.284 17.845 -3.457 -1.314 -0.025 HAJ  12M 22 
# 
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 
12M CAH CAD  SING N N 1  
12M CAH HAH1 SING N N 2  
12M CAH HAH2 SING N N 3  
12M CAH HAH3 SING N N 4  
12M CAD CAA  SING N N 5  
12M CAD HAD1 SING N N 6  
12M CAD HAD2 SING N N 7  
12M CAA CAC  DOUB Y N 8  
12M CAA CAB  SING Y N 9  
12M CAC CAG  SING Y N 10 
12M CAC HAC  SING N N 11 
12M CAG CAI  DOUB Y N 12 
12M CAG HAG  SING N N 13 
12M CAI CAE  SING Y N 14 
12M CAI HAI  SING N N 15 
12M CAE CAB  DOUB Y N 16 
12M CAE HAE  SING N N 17 
12M CAB CAF  SING N N 18 
12M CAF OAJ  SING N N 19 
12M CAF HAF1 SING N N 20 
12M CAF HAF2 SING N N 21 
12M OAJ HAJ  SING N N 22 
# 
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 
12M SMILES           ACDLabs              10.04 OCc1ccccc1CC                                              
12M InChI            InChI                1.02b InChI=1/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3 
12M InChIKey         InChI                1.02b SBUIQTMDIOLKAL-UHFFFAOYAQ                                 
12M SMILES_CANONICAL CACTVS               3.341 CCc1ccccc1CO                                              
12M SMILES           CACTVS               3.341 CCc1ccccc1CO                                              
12M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1ccccc1CO                                              
12M SMILES           "OpenEye OEToolkits" 1.5.0 CCc1ccccc1CO                                              
# 
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 
12M "SYSTEMATIC NAME" ACDLabs              10.04 (2-ethylphenyl)methanol 
12M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2-ethylphenyl)methanol 
# 
