data_EHU
#

_chem_comp.id                                   EHU
_chem_comp.name                                 "2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H17 Cl N2 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                       352.814
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EHU
_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       6LJU
_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
EHU  C4   C1   C   0  1  Y  N  N   7.181   -9.148  -16.186  -4.297  -0.243   2.210  C4   EHU   1  
EHU  C14  C2   C   0  1  Y  N  N   3.166   -5.804  -19.892   1.636  -1.471   0.101  C14  EHU   2  
EHU  C5   C3   C   0  1  Y  N  N   6.476   -8.587  -17.229  -2.968  -0.547   2.000  C5   EHU   3  
EHU  C6   C4   C   0  1  Y  N  N   5.955   -7.288  -17.133  -2.431  -0.471   0.721  C6   EHU   4  
EHU  C11  C5   C   0  1  Y  N  N   4.602   -6.534  -21.815   2.131   0.972   0.069  C11  EHU   5  
EHU  C7   C6   C   0  1  Y  N  N   5.432   -6.833  -19.572  -0.152   0.250   0.386  C7   EHU   6  
EHU  C8   C7   C   0  1  Y  N  N   6.610   -7.378  -20.073  -0.556   1.575   0.465  C8   EHU   7  
EHU  C9   C8   C   0  1  Y  N  N   6.789   -7.504  -21.430   0.373   2.591   0.347  C9   EHU   8  
EHU  C10  C9   C   0  1  Y  N  N   5.786   -7.095  -22.310   1.715   2.293   0.149  C10  EHU   9  
EHU  C12  C10  C   0  1  Y  N  N   4.409   -6.417  -20.440   1.198  -0.057   0.186  C12  EHU  10  
EHU  C13  C11  C   0  1  N  N  N   5.679   -5.167  -15.753  -2.692  -0.000  -1.715  C13  EHU  11  
EHU  N1   N1   N   0  1  N  N  N   5.243   -6.697  -18.188  -1.093  -0.777   0.506  N1   EHU  12  
EHU  N2   N2   N   0  1  N  N  N   5.980   -7.219  -23.664   2.651   3.328   0.031  N2   EHU  13  
EHU  C3   C12  C   0  1  Y  N  N   7.397   -8.430  -15.028  -5.107   0.139   1.152  C3   EHU  14  
EHU  C1   C13  C   0  1  Y  N  N   6.173   -6.559  -15.941  -3.248  -0.084  -0.354  C1   EHU  15  
EHU  C15  C14  C   0  1  N  N  N   7.282   -7.560  -24.196   2.214   4.724   0.116  C15  EHU  16  
EHU  C16  C15  C   0  1  Y  N  N   2.279   -6.538  -19.108   2.479  -2.003   1.075  C16  EHU  17  
EHU  C17  C16  C   0  1  Y  N  N   1.135   -5.956  -18.581   2.883  -3.320   0.990  C17  EHU  18  
EHU  C18  C17  C   0  1  Y  N  N   0.880   -4.620  -18.787   2.452  -4.112  -0.059  C18  EHU  19  
EHU  C19  C18  C   0  1  Y  N  N   1.763   -3.866  -19.524   1.615  -3.590  -1.029  C19  EHU  20  
EHU  C2   C19  C   0  1  Y  N  N   6.905   -7.148  -14.915  -4.591   0.226  -0.123  C2   EHU  21  
EHU  C20  C20  C   0  1  Y  N  N   2.902   -4.448  -20.062   1.200  -2.276  -0.951  C20  EHU  22  
EHU  O1   O1   O   0  1  N  N  N   6.283   -4.460  -14.942  -3.455   0.457  -2.728  O1   EHU  23  
EHU  O2   O2   O   0  1  N  N  N   4.672   -4.809  -16.408  -1.545  -0.342  -1.925  O2   EHU  24  
EHU  CL1  CL1  CL  0  0  N  N  N   3.367   -6.039  -22.927   3.808   0.601  -0.185  CL1  EHU  25  
EHU  H1   H1   H   0  1  N  N  N   7.566  -10.153  -16.276  -4.711  -0.307   3.206  H1   EHU  26  
EHU  H2   H2   H   0  1  N  N  N   6.322   -9.156  -18.134  -2.344  -0.843   2.830  H2   EHU  27  
EHU  H3   H3   H   0  1  N  N  N   7.385   -7.703  -19.395  -1.598   1.813   0.619  H3   EHU  28  
EHU  H4   H4   H   0  1  N  N  N   7.708   -7.920  -21.816   0.054   3.621   0.410  H4   EHU  29  
EHU  H5   H5   H   0  1  N  N  N   4.494   -6.093  -17.915  -0.812  -1.703   0.440  H5   EHU  30  
EHU  H6   H6   H   0  1  N  N  N   5.726   -6.341  -24.070   3.589   3.121  -0.107  H6   EHU  31  
EHU  H7   H7   H   0  1  N  N  N   7.950   -8.872  -14.212  -6.147   0.370   1.327  H7   EHU  32  
EHU  H8   H8   H   0  1  N  N  N   7.229   -7.610  -25.294   1.747   4.900   1.085  H8   EHU  33  
EHU  H9   H9   H   0  1  N  N  N   8.012   -6.792  -23.899   3.075   5.382   0.002  H9   EHU  34  
EHU  H10  H10  H   0  1  N  N  N   7.596   -8.537  -23.799   1.494   4.928  -0.677  H10  EHU  35  
EHU  H11  H11  H   0  1  N  N  N   2.485   -7.579  -18.907   2.816  -1.385   1.895  H11  EHU  36  
EHU  H12  H12  H   0  1  N  N  N   0.442   -6.554  -18.007   3.536  -3.733   1.745  H12  EHU  37  
EHU  H13  H13  H   0  1  N  N  N  -0.008   -4.166  -18.373   2.772  -5.142  -0.122  H13  EHU  38  
EHU  H14  H14  H   0  1  N  N  N   1.569   -2.816  -19.685   1.283  -4.212  -1.846  H14  EHU  39  
EHU  H15  H15  H   0  1  N  N  N   7.092   -6.588  -14.010  -5.226   0.524  -0.944  H15  EHU  40  
EHU  H16  H16  H   0  1  N  N  N   3.596   -3.838  -20.622   0.547  -1.869  -1.708  H16  EHU  41  
EHU  H17  H17  H   0  1  N  N  N   5.867   -3.607  -14.893  -3.046   0.494  -3.604  H17  EHU  42  
#   #
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
EHU  C15  N2   SING  N  N   1  
EHU  N2   C10  SING  N  N   2  
EHU  CL1  C11  SING  N  N   3  
EHU  C10  C11  DOUB  Y  N   4  
EHU  C10  C9   SING  Y  N   5  
EHU  C11  C12  SING  Y  N   6  
EHU  C9   C8   DOUB  Y  N   7  
EHU  C12  C14  SING  N  N   8  
EHU  C12  C7   DOUB  Y  N   9  
EHU  C8   C7   SING  Y  N  10  
EHU  C20  C14  DOUB  Y  N  11  
EHU  C20  C19  SING  Y  N  12  
EHU  C14  C16  SING  Y  N  13  
EHU  C7   N1   SING  N  N  14  
EHU  C19  C18  DOUB  Y  N  15  
EHU  C16  C17  DOUB  Y  N  16  
EHU  C18  C17  SING  Y  N  17  
EHU  N1   C6   SING  N  N  18  
EHU  C5   C6   DOUB  Y  N  19  
EHU  C5   C4   SING  Y  N  20  
EHU  C6   C1   SING  Y  N  21  
EHU  O2   C13  DOUB  N  N  22  
EHU  C4   C3   DOUB  Y  N  23  
EHU  C1   C13  SING  N  N  24  
EHU  C1   C2   DOUB  Y  N  25  
EHU  C13  O1   SING  N  N  26  
EHU  C3   C2   SING  Y  N  27  
EHU  C4   H1   SING  N  N  28  
EHU  C5   H2   SING  N  N  29  
EHU  C8   H3   SING  N  N  30  
EHU  C9   H4   SING  N  N  31  
EHU  N1   H5   SING  N  N  32  
EHU  N2   H6   SING  N  N  33  
EHU  C3   H7   SING  N  N  34  
EHU  C15  H8   SING  N  N  35  
EHU  C15  H9   SING  N  N  36  
EHU  C15  H10  SING  N  N  37  
EHU  C16  H11  SING  N  N  38  
EHU  C17  H12  SING  N  N  39  
EHU  C18  H13  SING  N  N  40  
EHU  C19  H14  SING  N  N  41  
EHU  C2   H15  SING  N  N  42  
EHU  C20  H16  SING  N  N  43  
EHU  O1   H17  SING  N  N  44  
#   #
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
EHU  InChI             InChI                 1.03   "InChI=1S/C20H17ClN2O2/c1-22-17-12-11-16(18(19(17)21)13-7-3-2-4-8-13)23-15-10-6-5-9-14(15)20(24)25/h2-12,22-23H,1H3,(H,24,25)"  
EHU  InChIKey          InChI                 1.03   RZIPOOPDWJBCHO-UHFFFAOYSA-N  
EHU  SMILES_CANONICAL  CACTVS                3.385  "CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3"  
EHU  SMILES            CACTVS                3.385  "CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3"  
EHU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1ccc(c(c1Cl)c2ccccc2)Nc3ccccc3C(=O)O"  
EHU  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1ccc(c(c1Cl)c2ccccc2)Nc3ccccc3C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          EHU
_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-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic 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
EHU  "Create component"  2019-12-24  PDBJ  
EHU  "Initial release"   2020-04-15  RCSB  
##
