data_VJJ
# 
_chem_comp.id                                    VJJ 
_chem_comp.name                                  "3-phenoxybenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-14 
_chem_comp.pdbx_modified_date                    2012-03-30 
_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                        214.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VJJ 
_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        3UWE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VJJ OAA OAA O 0 1 N N N 0.909  3.413  13.500 3.040  2.072  0.641  OAA VJJ 1  
VJJ OAB OAB O 0 1 N N N 0.316  2.526  11.546 4.466  0.844  -0.535 OAB VJJ 2  
VJJ CAC CAC C 0 1 Y N N -1.635 9.178  15.534 -4.193 0.957  -0.993 CAC VJJ 3  
VJJ CAD CAD C 0 1 Y N N -1.910 8.751  14.246 -2.955 0.748  -1.573 CAD VJJ 4  
VJJ CAE CAE C 0 1 Y N N -1.930 8.341  16.597 -4.405 0.618  0.331  CAE VJJ 5  
VJJ CAF CAF C 0 1 Y N N -3.644 2.705  12.661 1.573  -2.242 -0.654 CAF VJJ 6  
VJJ CAG CAG C 0 1 Y N N -2.526 7.488  14.168 -1.928 0.199  -0.831 CAG VJJ 7  
VJJ CAH CAH C 0 1 Y N N -2.537 7.083  16.570 -3.381 0.068  1.077  CAH VJJ 8  
VJJ CAI CAI C 0 1 Y N N -4.001 3.737  13.530 0.351  -2.055 -0.034 CAI VJJ 9  
VJJ CAJ CAJ C 0 1 Y N N -2.258 2.520  12.333 2.526  -1.245 -0.624 CAJ VJJ 10 
VJJ CAK CAK C 0 1 Y N N -1.662 4.362  13.856 1.024  0.145  0.658  CAK VJJ 11 
VJJ OAL OAL O 0 1 N N N -3.421 5.492  15.013 -1.129 -0.684 1.228  OAL VJJ 12 
VJJ CAM CAM C 0 1 N N N 0.002  3.102  12.653 3.276  1.027  0.068  CAM VJJ 13 
VJJ CAN CAN C 0 1 Y N N -2.804 6.640  15.282 -2.138 -0.143 0.497  CAN VJJ 14 
VJJ CAO CAO C 0 1 Y N N -3.039 4.557  14.113 0.074  -0.863 0.622  CAO VJJ 15 
VJJ CAP CAP C 0 1 Y N N -1.315 3.381  12.936 2.258  -0.043 0.034  CAP VJJ 16 
VJJ HAC HAC H 0 1 N N N -1.197 10.150 15.707 -4.994 1.391  -1.573 HAC VJJ 17 
VJJ HAD HAD H 0 1 N N N -1.671 9.339  13.372 -2.792 1.015  -2.607 HAD VJJ 18 
VJJ HAE HAE H 0 1 N N N -1.655 8.709  17.575 -5.373 0.782  0.781  HAE VJJ 19 
VJJ HAF HAF H 0 1 N N N -4.398 2.056  12.242 1.783  -3.173 -1.158 HAF VJJ 20 
VJJ HAG HAG H 0 1 N N N -2.811 7.133  13.189 -0.961 0.036  -1.285 HAG VJJ 21 
VJJ HAH HAH H 0 1 N N N -2.774 6.515  17.458 -3.547 -0.198 2.110  HAH VJJ 22 
VJJ HAI HAI H 0 1 N N N -5.044 3.903  13.755 -0.391 -2.839 -0.061 HAI VJJ 23 
VJJ HAJ HAJ H 0 1 N N N -1.947 1.747  11.647 3.480  -1.394 -1.108 HAJ VJJ 24 
VJJ HAK HAK H 0 1 N N N -0.909 4.953  14.356 0.810  1.072  1.168  HAK VJJ 25 
VJJ HAB HAB H 0 1 N N N 1.257  2.402  11.509 5.101  1.572  -0.486 HAB VJJ 26 
# 
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 
VJJ OAA CAM DOUB N N 1  
VJJ OAB CAM SING N N 2  
VJJ CAC CAD DOUB Y N 3  
VJJ CAC CAE SING Y N 4  
VJJ CAD CAG SING Y N 5  
VJJ CAE CAH DOUB Y N 6  
VJJ CAF CAI DOUB Y N 7  
VJJ CAF CAJ SING Y N 8  
VJJ CAG CAN DOUB Y N 9  
VJJ CAH CAN SING Y N 10 
VJJ CAI CAO SING Y N 11 
VJJ CAJ CAP DOUB Y N 12 
VJJ CAK CAO DOUB Y N 13 
VJJ CAK CAP SING Y N 14 
VJJ OAL CAN SING N N 15 
VJJ OAL CAO SING N N 16 
VJJ CAM CAP SING N N 17 
VJJ CAC HAC SING N N 18 
VJJ CAD HAD SING N N 19 
VJJ CAE HAE SING N N 20 
VJJ CAF HAF SING N N 21 
VJJ CAG HAG SING N N 22 
VJJ CAH HAH SING N N 23 
VJJ CAI HAI SING N N 24 
VJJ CAJ HAJ SING N N 25 
VJJ CAK HAK SING N N 26 
VJJ OAB HAB SING N N 27 
# 
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 
VJJ SMILES           ACDLabs              12.01 "O=C(O)c2cc(Oc1ccccc1)ccc2"                                                       
VJJ InChI            InChI                1.03  "InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)" 
VJJ InChIKey         InChI                1.03  NXTDJHZGHOFSQG-UHFFFAOYSA-N                                                       
VJJ SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1cccc(Oc2ccccc2)c1"                                                       
VJJ SMILES           CACTVS               3.370 "OC(=O)c1cccc(Oc2ccccc2)c1"                                                       
VJJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2cccc(c2)C(=O)O"                                                     
VJJ SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2cccc(c2)C(=O)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 
VJJ "SYSTEMATIC NAME" ACDLabs              12.01 "3-phenoxybenzoic acid" 
VJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-phenoxybenzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VJJ "Create component" 2011-12-14 PDBJ 
# 
