data_0OO
# 
_chem_comp.id                                    0OO 
_chem_comp.name                                  "(3-phenoxyphenyl)methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 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                        200.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0OO 
_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        4EH7 
_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 
0OO CAG CAG C 0 1 Y N N 5.305  -0.791 18.953 1.964  -0.169 1.152  CAG 0OO 1  
0OO CAC CAC C 0 1 Y N N 5.846  -0.853 17.663 2.975  0.762  1.294  CAC 0OO 2  
0OO CAB CAB C 0 1 Y N N 5.104  -1.461 16.637 3.738  1.128  0.201  CAB 0OO 3  
0OO CAD CAD C 0 1 Y N N 3.838  -2.003 16.895 3.492  0.564  -1.037 CAD 0OO 4  
0OO CAH CAH C 0 1 Y N N 3.305  -1.931 18.185 2.483  -0.368 -1.184 CAH 0OO 5  
0OO CAN CAN C 0 1 Y N N 4.026  -1.313 19.222 1.716  -0.737 -0.089 CAN 0OO 6  
0OO OAL OAL O 0 1 N N N 3.492  -1.261 20.502 0.726  -1.658 -0.230 OAL 0OO 7  
0OO CAO CAO C 0 1 Y N N 2.887  -0.128 21.021 -0.558 -1.242 -0.075 CAO 0OO 8  
0OO CAJ CAJ C 0 1 Y N N 2.269  -0.214 22.277 -0.837 0.106  0.093  CAJ 0OO 9  
0OO CAI CAI C 0 1 Y N N 2.868  1.097  20.349 -1.594 -2.166 -0.089 CAI 0OO 10 
0OO CAE CAE C 0 1 Y N N 2.244  2.209  20.919 -2.899 -1.741 0.069  CAE 0OO 11 
0OO CAF CAF C 0 1 Y N N 1.631  2.120  22.173 -3.173 -0.396 0.242  CAF 0OO 12 
0OO CAM CAM C 0 1 Y N N 1.641  0.901  22.856 -2.144 0.526  0.251  CAM 0OO 13 
0OO CAK CAK C 0 1 N N N 0.970  0.777  24.236 -2.447 1.991  0.433  CAK 0OO 14 
0OO OAA OAA O 0 1 N N N 0.402  2.017  24.678 -2.659 2.596  -0.844 OAA 0OO 15 
0OO H1  H1  H 0 1 N N N 5.875  -0.338 19.750 1.371  -0.457 2.007  H1  0OO 16 
0OO H2  H2  H 0 1 N N N 6.822  -0.438 17.459 3.168  1.205  2.260  H2  0OO 17 
0OO H3  H3  H 0 1 N N N 5.514  -1.511 15.639 4.527  1.857  0.314  H3  0OO 18 
0OO H4  H4  H 0 1 N N N 3.277  -2.474 16.101 4.089  0.851  -1.890 H4  0OO 19 
0OO H5  H5  H 0 1 N N N 2.332  -2.353 18.387 2.291  -0.809 -2.152 H5  0OO 20 
0OO H6  H6  H 0 1 N N N 2.276  -1.154 22.808 -0.033 0.828  0.101  H6  0OO 21 
0OO H7  H7  H 0 1 N N N 3.339  1.185  19.381 -1.380 -3.216 -0.224 H7  0OO 22 
0OO H8  H8  H 0 1 N N N 2.235  3.148  20.386 -3.705 -2.459 0.058  H8  0OO 23 
0OO H9  H9  H 0 1 N N N 1.154  2.985  22.609 -4.194 -0.066 0.365  H9  0OO 24 
0OO H10 H10 H 0 1 N N N 0.171  0.024  24.174 -3.345 2.103  1.041  H10 0OO 25 
0OO H11 H11 H 0 1 N N N 1.724  0.452  24.968 -1.608 2.477  0.931  H11 0OO 26 
0OO H12 H12 H 0 1 N N N -0.000 1.896  25.530 -2.859 3.541  -0.803 H12 0OO 27 
# 
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 
0OO CAB CAD DOUB Y N 1  
0OO CAB CAC SING Y N 2  
0OO CAD CAH SING Y N 3  
0OO CAC CAG DOUB Y N 4  
0OO CAH CAN DOUB Y N 5  
0OO CAG CAN SING Y N 6  
0OO CAN OAL SING N N 7  
0OO CAI CAE DOUB Y N 8  
0OO CAI CAO SING Y N 9  
0OO OAL CAO SING N N 10 
0OO CAE CAF SING Y N 11 
0OO CAO CAJ DOUB Y N 12 
0OO CAF CAM DOUB Y N 13 
0OO CAJ CAM SING Y N 14 
0OO CAM CAK SING N N 15 
0OO CAK OAA SING N N 16 
0OO CAG H1  SING N N 17 
0OO CAC H2  SING N N 18 
0OO CAB H3  SING N N 19 
0OO CAD H4  SING N N 20 
0OO CAH H5  SING N N 21 
0OO CAJ H6  SING N N 22 
0OO CAI H7  SING N N 23 
0OO CAE H8  SING N N 24 
0OO CAF H9  SING N N 25 
0OO CAK H10 SING N N 26 
0OO CAK H11 SING N N 27 
0OO OAA H12 SING N N 28 
# 
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 
0OO SMILES           ACDLabs              12.01 "O(c1ccccc1)c2cc(ccc2)CO"                                                    
0OO InChI            InChI                1.03  "InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2" 
0OO InChIKey         InChI                1.03  KGANAERDZBAECK-UHFFFAOYSA-N                                                  
0OO SMILES_CANONICAL CACTVS               3.370 "OCc1cccc(Oc2ccccc2)c1"                                                      
0OO SMILES           CACTVS               3.370 "OCc1cccc(Oc2ccccc2)c1"                                                      
0OO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2cccc(c2)CO"                                                    
0OO SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2cccc(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 
0OO "SYSTEMATIC NAME" ACDLabs              12.01 "(3-phenoxyphenyl)methanol" 
0OO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3-phenoxyphenyl)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 
0OO "Create component" 2012-04-03 RCSB 
0OO "Initial release"  2012-11-30 RCSB 
# 
