data_EHO
#

_chem_comp.id                                   EHO
_chem_comp.name                                 "2-phenylazanylbenzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H11 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-24
_chem_comp.pdbx_modified_date                   2020-04-10
_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                       213.232
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EHO
_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       6LJX
_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
EHO  C4   C1   C  0  1  Y  N  N   7.623  -6.859  -17.175   2.848   0.213  -0.573  C4   EHO   1  
EHO  C5   C2   C  0  1  Y  N  N   6.442  -6.310  -16.685   1.617   0.409   0.058  C5   EHO   2  
EHO  C6   C3   C  0  1  Y  N  N   5.287  -6.333  -17.505   0.938  -0.690   0.610  C6   EHO   3  
EHO  C11  C4   C  0  1  Y  N  N   0.593  -5.182  -18.093  -3.829  -0.097   0.351  C11  EHO   4  
EHO  C7   C5   C  0  1  Y  N  N   2.970  -5.350  -17.773  -1.456  -0.414   0.479  C7   EHO   5  
EHO  C8   C6   C  0  1  Y  N  N   3.157  -4.628  -18.945  -1.400  -0.541  -0.903  C8   EHO   6  
EHO  C9   C7   C  0  1  Y  N  N   2.065  -4.179  -19.669  -2.556  -0.436  -1.651  C9   EHO   7  
EHO  C10  C8   C  0  1  Y  N  N   0.787  -4.458  -19.245  -3.770  -0.219  -1.026  C10  EHO   8  
EHO  C12  C9   C  0  1  Y  N  N   1.676  -5.634  -17.357  -2.676  -0.191   1.105  C12  EHO   9  
EHO  C13  C10  C  0  1  N  N  N   6.440  -5.726  -15.308   1.035   1.759   0.145  C13  EHO  10  
EHO  N1   N1   N  0  1  N  N  N   4.068  -5.816  -17.028  -0.287  -0.510   1.239  N1   EHO  11  
EHO  C3   C11  C  0  1  Y  N  N   7.695  -7.409  -18.436   3.384  -1.053  -0.655  C3   EHO  12  
EHO  C1   C12  C  0  1  Y  N  N   5.385  -6.917  -18.776   1.498  -1.958   0.521  C1   EHO  13  
EHO  C2   C13  C  0  1  Y  N  N   6.576  -7.439  -19.232   2.709  -2.136  -0.115  C2   EHO  14  
EHO  O1   O1   O  0  1  N  N  N   7.168  -6.249  -14.452   1.633   2.792  -0.480  O1   EHO  15  
EHO  O2   O2   O  0  1  N  N  N   5.737  -4.721  -15.114   0.015   1.942   0.780  O2   EHO  16  
EHO  H1   H1   H  0  1  N  N  N   8.505  -6.854  -16.551   3.377   1.053  -1.000  H1   EHO  17  
EHO  H2   H2   H  0  1  N  N  N  -0.411  -5.400  -17.759  -4.778   0.077   0.836  H2   EHO  18  
EHO  H3   H3   H  0  1  N  N  N   4.157  -4.416  -19.293  -0.453  -0.715  -1.392  H3   EHO  19  
EHO  H4   H4   H  0  1  N  N  N   2.218  -3.606  -20.572  -2.513  -0.531  -2.726  H4   EHO  20  
EHO  H5   H5   H  0  1  N  N  N  -0.061  -4.109  -19.815  -4.673  -0.145  -1.613  H5   EHO  21  
EHO  H6   H6   H  0  1  N  N  N   1.513  -6.209  -16.457  -2.723  -0.091   2.179  H6   EHO  22  
EHO  H7   H7   H  0  1  N  N  N   3.970  -5.775  -16.034  -0.331  -0.450   2.206  H7   EHO  23  
EHO  H8   H8   H  0  1  N  N  N   8.628  -7.815  -18.797   4.336  -1.203  -1.144  H8   EHO  24  
EHO  H9   H9   H  0  1  N  N  N   4.511  -6.958  -19.409   0.981  -2.807   0.944  H9   EHO  25  
EHO  H10  H10  H  0  1  N  N  N   6.630  -7.873  -20.219   3.140  -3.125  -0.181  H10  EHO  26  
EHO  H11  H11  H  0  1  N  N  N   7.100  -5.763  -13.638   1.214   3.660  -0.394  H11  EHO  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
EHO  C9   C10  DOUB  Y  N   1  
EHO  C9   C8   SING  Y  N   2  
EHO  C10  C11  SING  Y  N   3  
EHO  C2   C1   DOUB  Y  N   4  
EHO  C2   C3   SING  Y  N   5  
EHO  C8   C7   DOUB  Y  N   6  
EHO  C1   C6   SING  Y  N   7  
EHO  C3   C4   DOUB  Y  N   8  
EHO  C11  C12  DOUB  Y  N   9  
EHO  C7   C12  SING  Y  N  10  
EHO  C7   N1   SING  N  N  11  
EHO  C6   N1   SING  N  N  12  
EHO  C6   C5   DOUB  Y  N  13  
EHO  C4   C5   SING  Y  N  14  
EHO  C5   C13  SING  N  N  15  
EHO  C13  O2   DOUB  N  N  16  
EHO  C13  O1   SING  N  N  17  
EHO  C4   H1   SING  N  N  18  
EHO  C11  H2   SING  N  N  19  
EHO  C8   H3   SING  N  N  20  
EHO  C9   H4   SING  N  N  21  
EHO  C10  H5   SING  N  N  22  
EHO  C12  H6   SING  N  N  23  
EHO  N1   H7   SING  N  N  24  
EHO  C3   H8   SING  N  N  25  
EHO  C1   H9   SING  N  N  26  
EHO  C2   H10  SING  N  N  27  
EHO  O1   H11  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
EHO  InChI             InChI                 1.03   "InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)"  
EHO  InChIKey          InChI                 1.03   ZWJINEZUASEZBH-UHFFFAOYSA-N  
EHO  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccccc1Nc2ccccc2"  
EHO  SMILES            CACTVS                3.385  "OC(=O)c1ccccc1Nc2ccccc2"  
EHO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Nc2ccccc2C(=O)O"  
EHO  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Nc2ccccc2C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          EHO
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-phenylazanylbenzoic 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
EHO  "Create component"  2019-12-24  PDBJ  
EHO  "Initial release"   2020-04-15  RCSB  
##
