data_0OP
# 
_chem_comp.id                                    0OP 
_chem_comp.name                                  "[3-(benzyloxy)phenyl]methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-03 
_chem_comp.pdbx_modified_date                    2012-11-30 
_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                        214.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0OP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4EH8 
_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 
0OP CAF CAF C 0 1 Y N N -0.389 -4.955 -12.942 -3.324 -0.342 -1.099 CAF 0OP 1  
0OP CAC CAC C 0 1 Y N N -1.231 -5.217 -14.010 -4.586 0.214  -1.197 CAC 0OP 2  
0OP CAB CAB C 0 1 Y N N -1.525 -4.232 -14.954 -5.163 0.816  -0.096 CAB 0OP 3  
0OP CAD CAD C 0 1 Y N N -0.969 -2.967 -14.849 -4.479 0.863  1.105  CAD 0OP 4  
0OP CAG CAG C 0 1 Y N N -0.115 -2.693 -13.797 -3.218 0.306  1.203  CAG 0OP 5  
0OP CAN CAN C 0 1 Y N N 0.167  -3.681 -12.854 -2.640 -0.296 0.101  CAN 0OP 6  
0OP CAL CAL C 0 1 N N N 1.012  -3.395 -11.805 -1.267 -0.908 0.210  CAL 0OP 7  
0OP OAM OAM O 0 1 N N N 1.274  -1.998 -11.782 -0.281 0.074  -0.115 OAM 0OP 8  
0OP CAP CAP C 0 1 Y N N 2.608  -1.858 -11.680 1.020  -0.317 -0.066 CAP 0OP 9  
0OP CAJ CAJ C 0 1 Y N N 3.332  -2.953 -11.235 2.029  0.585  -0.369 CAJ 0OP 10 
0OP CAI CAI C 0 1 Y N N 3.226  -0.662 -12.017 1.340  -1.618 0.295  CAI 0OP 11 
0OP CAE CAE C 0 1 Y N N 4.594  -0.573 -11.887 2.663  -2.013 0.345  CAE 0OP 12 
0OP CAH CAH C 0 1 Y N N 5.326  -1.659 -11.428 3.667  -1.114 0.037  CAH 0OP 13 
0OP CAO CAO C 0 1 Y N N 4.692  -2.852 -11.103 3.350  0.184  -0.318 CAO 0OP 14 
0OP CAK CAK C 0 1 N N N 5.368  -3.963 -10.680 4.447  1.164  -0.648 CAK 0OP 15 
0OP OAA OAA O 0 1 N N N 4.996  -5.064 -11.533 4.854  1.841  0.543  OAA 0OP 16 
0OP H1  H1  H 0 1 N N N -0.171 -5.712 -12.203 -2.875 -0.817 -1.959 H1  0OP 17 
0OP H2  H2  H 0 1 N N N -1.667 -6.200 -14.114 -5.120 0.178  -2.135 H2  0OP 18 
0OP H3  H3  H 0 1 N N N -2.192 -4.458 -15.773 -6.149 1.251  -0.173 H3  0OP 19 
0OP H4  H4  H 0 1 N N N -1.200 -2.205 -15.579 -4.930 1.334  1.965  H4  0OP 20 
0OP H5  H5  H 0 1 N N N 0.333  -1.715 -13.705 -2.684 0.342  2.141  H5  0OP 21 
0OP H6  H6  H 0 1 N N N 0.539  -3.696 -10.859 -1.106 -1.260 1.229  H6  0OP 22 
0OP H7  H7  H 0 1 N N N 1.956  -3.944 -11.933 -1.187 -1.746 -0.482 H7  0OP 23 
0OP H8  H8  H 0 1 N N N 2.829  -3.878 -10.994 1.782  1.599  -0.647 H8  0OP 24 
0OP H9  H9  H 0 1 N N N 2.648  0.178  -12.372 0.557  -2.321 0.536  H9  0OP 25 
0OP H10 H10 H 0 1 N N N 5.100  0.346  -12.143 2.913  -3.026 0.626  H10 0OP 26 
0OP H11 H11 H 0 1 N N N 6.398  -1.576 -11.322 4.700  -1.425 0.076  H11 0OP 27 
0OP H12 H12 H 0 1 N N N 5.097  -4.190 -9.638  5.297  0.628  -1.070 H12 0OP 28 
0OP H13 H13 H 0 1 N N N 6.452  -3.788 -10.748 4.079  1.891  -1.372 H13 0OP 29 
0OP H14 H14 H 0 1 N N N 5.455  -5.848 -11.257 5.559  2.489  0.405  H14 0OP 30 
# 
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 
0OP CAB CAD DOUB Y N 1  
0OP CAB CAC SING Y N 2  
0OP CAD CAG SING Y N 3  
0OP CAC CAF DOUB Y N 4  
0OP CAG CAN DOUB Y N 5  
0OP CAF CAN SING Y N 6  
0OP CAN CAL SING N N 7  
0OP CAI CAE DOUB Y N 8  
0OP CAI CAP SING Y N 9  
0OP CAE CAH SING Y N 10 
0OP CAL OAM SING N N 11 
0OP OAM CAP SING N N 12 
0OP CAP CAJ DOUB Y N 13 
0OP OAA CAK SING N N 14 
0OP CAH CAO DOUB Y N 15 
0OP CAJ CAO SING Y N 16 
0OP CAO CAK SING N N 17 
0OP CAF H1  SING N N 18 
0OP CAC H2  SING N N 19 
0OP CAB H3  SING N N 20 
0OP CAD H4  SING N N 21 
0OP CAG H5  SING N N 22 
0OP CAL H6  SING N N 23 
0OP CAL H7  SING N N 24 
0OP CAJ H8  SING N N 25 
0OP CAI H9  SING N N 26 
0OP CAE H10 SING N N 27 
0OP CAH H11 SING N N 28 
0OP CAK H12 SING N N 29 
0OP CAK H13 SING N N 30 
0OP OAA H14 SING N N 31 
# 
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 
0OP SMILES           ACDLabs              12.01 "O(c1cc(ccc1)CO)Cc2ccccc2"                                                         
0OP InChI            InChI                1.03  "InChI=1S/C14H14O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2" 
0OP InChIKey         InChI                1.03  AFKLSWIRJUJWKY-UHFFFAOYSA-N                                                        
0OP SMILES_CANONICAL CACTVS               3.370 "OCc1cccc(OCc2ccccc2)c1"                                                           
0OP SMILES           CACTVS               3.370 "OCc1cccc(OCc2ccccc2)c1"                                                           
0OP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COc2cccc(c2)CO"                                                         
0OP SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COc2cccc(c2)CO"                                                         
# 
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 
0OP "SYSTEMATIC NAME" ACDLabs              12.01 "[3-(benzyloxy)phenyl]methanol"   
0OP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3-phenylmethoxyphenyl)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 
0OP "Create component" 2012-04-03 RCSB 
0OP "Initial release"  2012-11-30 RCSB 
# 
