data_SS1
# 
_chem_comp.id                                    SS1 
_chem_comp.name                                  1-PHENYLETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (1S)-1-PHENYL-ETHANOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-30 
_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                        122.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SS1 
_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        1UM5 
_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 
SS1 O1  O1  O 0 1 N N N 4.049 55.546 16.807 2.250  0.724  0.891  O1  SS1 1  
SS1 C1  C1  C 0 1 N N S 3.253 54.977 17.905 1.659  -0.397 0.232  C1  SS1 2  
SS1 C2  C2  C 0 1 Y N N 4.090 55.119 19.195 0.172  -0.184 0.114  C2  SS1 3  
SS1 C3  C3  C 0 1 Y N N 4.165 54.104 20.147 -0.696 -1.240 0.316  C3  SS1 4  
SS1 C4  C4  C 0 1 Y N N 4.950 54.226 21.311 -2.060 -1.045 0.207  C4  SS1 5  
SS1 C5  C5  C 0 1 Y N N 5.691 55.430 21.534 -2.556 0.208  -0.103 C5  SS1 6  
SS1 C6  C6  C 0 1 Y N N 5.640 56.470 20.575 -1.688 1.265  -0.304 C6  SS1 7  
SS1 C7  C7  C 0 1 Y N N 4.856 56.338 19.416 -0.324 1.070  -0.192 C7  SS1 8  
SS1 C8  C8  C 0 1 N N N 2.925 53.520 17.496 2.266  -0.546 -1.165 C8  SS1 9  
SS1 HO1 HO1 H 0 1 N N N 3.496 55.669 16.045 2.057  1.501  0.349  HO1 SS1 10 
SS1 H1  H1  H 0 1 N N N 2.296 55.484 18.098 1.852  -1.301 0.810  H1  SS1 11 
SS1 H3  H3  H 0 1 N N N 3.604 53.195 19.988 -0.309 -2.219 0.558  H3  SS1 12 
SS1 H4  H4  H 0 1 N N N 4.992 53.419 22.028 -2.739 -1.870 0.365  H4  SS1 13 
SS1 H5  H5  H 0 1 N N N 6.285 55.544 22.428 -3.622 0.361  -0.189 H5  SS1 14 
SS1 H6  H6  H 0 1 N N N 6.209 57.374 20.736 -2.076 2.243  -0.547 H6  SS1 15 
SS1 H7  H7  H 0 1 N N N 4.822 57.138 18.691 0.354  1.895  -0.349 H7  SS1 16 
SS1 H81 1H8 H 0 1 N N N 2.847 53.455 16.401 3.341  -0.700 -1.079 H81 SS1 17 
SS1 H82 2H8 H 0 1 N N N 3.725 52.852 17.847 1.815  -1.401 -1.668 H82 SS1 18 
SS1 H83 3H8 H 0 1 N N N 1.969 53.218 17.950 2.073  0.358  -1.742 H83 SS1 19 
# 
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 
SS1 O1 C1  SING N N 1  
SS1 O1 HO1 SING N N 2  
SS1 C1 C2  SING N N 3  
SS1 C1 C8  SING N N 4  
SS1 C1 H1  SING N N 5  
SS1 C2 C3  DOUB Y N 6  
SS1 C2 C7  SING Y N 7  
SS1 C3 C4  SING Y N 8  
SS1 C3 H3  SING N N 9  
SS1 C4 C5  DOUB Y N 10 
SS1 C4 H4  SING N N 11 
SS1 C5 C6  SING Y N 12 
SS1 C5 H5  SING N N 13 
SS1 C6 C7  DOUB Y N 14 
SS1 C6 H6  SING N N 15 
SS1 C7 H7  SING N N 16 
SS1 C8 H81 SING N N 17 
SS1 C8 H82 SING N N 18 
SS1 C8 H83 SING N N 19 
# 
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 
SS1 SMILES           ACDLabs              10.04 OC(c1ccccc1)C                                             
SS1 InChI            InChI                1.02b InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 
SS1 InChIKey         InChI                1.02b WAPNOHKVXSQRPX-ZETCQYMHBR                                 
SS1 SMILES_CANONICAL CACTVS               3.341 C[C@H](O)c1ccccc1                                         
SS1 SMILES           CACTVS               3.341 C[CH](O)c1ccccc1                                          
SS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1ccccc1)O                                        
SS1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccccc1)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 
SS1 "SYSTEMATIC NAME" ACDLabs              10.04 (1S)-1-phenylethanol 
SS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S)-1-phenylethanol 
# 
