data_O1J
#

_chem_comp.id                                   O1J
_chem_comp.name                                 "(benzyloxy)acetic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H10 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-04
_chem_comp.pdbx_modified_date                   2019-08-16
_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                       166.174
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O1J
_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       5QSK
_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
O1J  C4   C1   C  0  1  Y  N  N  5.911  -13.512  -4.707   2.071   0.501   1.113  C4   O1J   1  
O1J  C5   C2   C  0  1  Y  N  N  6.886  -14.453  -4.989   3.299  -0.117   1.254  C5   O1J   2  
O1J  C6   C3   C  0  1  Y  N  N  8.151  -14.043  -5.322   3.911  -0.699   0.159  C6   O1J   3  
O1J  C7   C4   C  0  1  Y  N  N  8.441  -12.698  -5.374   3.294  -0.661  -1.077  C7   O1J   4  
O1J  C8   C5   C  0  1  Y  N  N  7.492  -11.770  -5.096   2.066  -0.043  -1.219  C8   O1J   5  
O1J  C    C6   C  0  1  N  N  N  6.303   -9.917  -1.635  -3.260  -0.294   0.068  C    O1J   6  
O1J  O    O1   O  0  1  N  N  N  6.344   -8.900  -0.887  -4.571  -0.016   0.004  O    O1J   7  
O1J  C1   C7   C  0  1  N  N  N  5.824   -9.640  -3.083  -2.246   0.793  -0.181  C1   O1J   8  
O1J  C2   C8   C  0  1  N  N  N  5.135  -11.140  -4.672   0.113   1.207  -0.276  C2   O1J   9  
O1J  C3   C9   C  0  1  Y  N  N  6.213  -12.170  -4.781   1.452   0.533  -0.122  C3   O1J  10  
O1J  O1   O2   O  0  1  N  N  N  6.571  -11.103  -1.370  -2.891  -1.416   0.324  O1   O1J  11  
O1J  O2   O3   O  0  1  N  N  N  5.037  -10.742  -3.377  -0.929   0.254  -0.058  O2   O1J  12  
O1J  H1   H1   H  0  1  N  N  N  4.916  -13.829  -4.430   1.594   0.956   1.969  H1   O1J  13  
O1J  H2   H2   H  0  1  N  N  N  6.651  -15.506  -4.947   3.781  -0.147   2.220  H2   O1J  14  
O1J  H3   H3   H  0  1  N  N  N  8.917  -14.772  -5.543   4.870  -1.182   0.270  H3   O1J  15  
O1J  H4   H4   H  0  1  N  N  N  9.438  -12.378  -5.640   3.772  -1.115  -1.933  H4   O1J  16  
O1J  H5   H5   H  0  1  N  N  N  7.739  -10.719  -5.122   1.584  -0.013  -2.185  H5   O1J  17  
O1J  H6   H6   H  0  1  N  N  N  6.628   -9.157  -0.018  -5.183  -0.746   0.171  H6   O1J  18  
O1J  H7   H7   H  0  1  N  N  N  6.677   -9.570  -3.773  -2.382   1.194  -1.186  H7   O1J  19  
O1J  H8   H8   H  0  1  N  N  N  5.236   -8.712  -3.132  -2.382   1.590   0.549  H8   O1J  20  
O1J  H9   H9   H  0  1  N  N  N  5.384  -10.276  -5.306   0.026   2.013   0.452  H9   O1J  21  
O1J  H10  H10  H  0  1  N  N  N  4.178  -11.571  -4.999   0.026   1.617  -1.283  H10  O1J  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
O1J  C7  C6   DOUB  Y  N   1  
O1J  C7  C8   SING  Y  N   2  
O1J  C6  C5   SING  Y  N   3  
O1J  C8  C3   DOUB  Y  N   4  
O1J  C5  C4   DOUB  Y  N   5  
O1J  C3  C4   SING  Y  N   6  
O1J  C3  C2   SING  N  N   7  
O1J  C2  O2   SING  N  N   8  
O1J  O2  C1   SING  N  N   9  
O1J  C1  C    SING  N  N  10  
O1J  C   O1   DOUB  N  N  11  
O1J  C   O    SING  N  N  12  
O1J  C4  H1   SING  N  N  13  
O1J  C5  H2   SING  N  N  14  
O1J  C6  H3   SING  N  N  15  
O1J  C7  H4   SING  N  N  16  
O1J  C8  H5   SING  N  N  17  
O1J  O   H6   SING  N  N  18  
O1J  C1  H7   SING  N  N  19  
O1J  C1  H8   SING  N  N  20  
O1J  C2  H9   SING  N  N  21  
O1J  C2  H10  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
O1J  SMILES            ACDLabs               12.01  "c1ccccc1COCC(=O)O"  
O1J  InChI             InChI                 1.03   "InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)"  
O1J  InChIKey          InChI                 1.03   GRZHHTYDZVRPIC-UHFFFAOYSA-N  
O1J  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)COCc1ccccc1"  
O1J  SMILES            CACTVS                3.385  "OC(=O)COCc1ccccc1"  
O1J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)COCC(=O)O"  
O1J  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)COCC(=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
O1J  "SYSTEMATIC NAME"  ACDLabs               12.01  "(benzyloxy)acetic acid"  
O1J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-phenylmethoxyethanoic 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
O1J  "Create component"  2019-06-04  RCSB  
O1J  "Initial release"   2019-08-21  RCSB  
##
