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 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 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 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 12M InChI InChI 1.03 "InChI=1S/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3" 12M InChIKey InChI 1.03 SBUIQTMDIOLKAL-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 12M "SYSTEMATIC NAME" ACDLabs 10.04 "(2-ethylphenyl)methanol" 12M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-ethylphenyl)methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 12M "Create component" 2005-11-29 RCSB 12M "Modify descriptor" 2011-06-04 RCSB #