data_EI5
#

_chem_comp.id                                   EI5
_chem_comp.name                                 "3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H23 Cl N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-04-19
_chem_comp.pdbx_modified_date                   2022-04-29
_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                       410.893
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EI5
_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       7XJI
_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
EI5  N1   N1   N   0  1  N  N  N  74.533  83.307  128.091    2.897   1.000   0.066  N1   EI5   1  
EI5  C7   C1   C   0  1  Y  N  N  75.955  85.134  134.759   -4.395   0.376  -0.156  C7   EI5   2  
EI5  C8   C2   C   0  1  Y  N  N  75.483  85.542  133.512   -3.130  -0.138   0.114  C8   EI5   3  
EI5  C9   C3   C   0  1  Y  N  N  75.810  84.844  132.355   -2.006   0.646  -0.107  C9   EI5   4  
EI5  O1   O1   O   0  1  N  N  N  74.831  85.936  140.711  -10.431  -0.945  -0.009  O1   EI5   5  
EI5  C1   C4   C   0  1  Y  N  N  75.312  87.247  135.946   -5.469  -1.753   0.574  C1   EI5   6  
EI5  C5   C5   C   0  1  Y  N  N  74.923  87.276  138.315   -7.849  -2.024   0.539  C5   EI5   7  
EI5  C6   C6   C   0  1  N  N  N  75.139  85.192  139.683   -9.342  -0.184  -0.230  C6   EI5   8  
EI5  C4   C7   C   0  1  Y  N  N  75.197  85.915  138.384   -7.995  -0.725   0.047  C4   EI5   9  
EI5  C3   C8   C   0  1  Y  N  N  75.528  85.226  137.220   -6.866   0.061  -0.181  C3   EI5  10  
EI5  C2   C9   C   0  1  Y  N  N  75.591  85.881  135.990   -5.602  -0.455   0.083  C2   EI5  11  
EI5  N    N2   N   0  1  N  N  N  75.323  85.255  131.132   -0.734   0.134   0.162  N    EI5  12  
EI5  C    C10  C   0  1  Y  N  N  74.981  87.937  137.101   -6.591  -2.529   0.798  C    EI5  13  
EI5  O    O2   O   0  1  N  N  N  75.367  83.992  139.764   -9.467   0.946  -0.658  O    EI5  14  
EI5  C10  C11  C   0  1  Y  N  N  76.626  83.723  132.439   -2.147   1.939  -0.596  C10  EI5  15  
EI5  C11  C12  C   0  1  Y  N  N  77.102  83.309  133.671   -3.404   2.447  -0.863  C11  EI5  16  
EI5  C12  C13  C   0  1  Y  N  N  76.771  84.006  134.822   -4.527   1.674  -0.646  C12  EI5  17  
EI5  C13  C14  C   0  1  N  N  N  75.632  84.560  129.893    0.452   0.962  -0.072  C13  EI5  18  
EI5  C14  C15  C   0  1  N  N  N  74.546  83.565  129.532    1.707   0.170   0.300  C14  EI5  19  
EI5  C15  C16  C   0  1  N  N  N  75.475  82.264  127.673    4.124   0.271   0.413  C15  EI5  20  
EI5  C16  C17  C   0  1  N  N  S  75.397  82.032  126.173    5.338   1.165   0.156  C16  EI5  21  
EI5  C17  C18  C   0  1  Y  N  N  76.310  80.898  125.759    6.601   0.378   0.395  C17  EI5  22  
EI5  C18  C19  C   0  1  Y  N  N  76.238  79.669  126.406    7.299  -0.148  -0.675  C18  EI5  23  
EI5  C19  C20  C   0  1  Y  N  N  77.056  78.636  126.000    8.459  -0.871  -0.456  C19  EI5  24  
EI5  C20  C21  C   0  1  Y  N  N  77.953  78.783  124.967    8.919  -1.066   0.834  C20  EI5  25  
EI5  C21  C22  C   0  1  Y  N  N  78.030  80.009  124.326    8.219  -0.539   1.903  C21  EI5  26  
EI5  C22  C23  C   0  1  Y  N  N  77.215  81.056  124.720    7.064   0.187   1.684  C22  EI5  27  
EI5  O2   O3   O   0  1  N  N  N  75.751  83.244  125.516    5.301   2.285   1.043  O2   EI5  28  
EI5  CL   CL1  CL  0  0  N  N  N  76.948  77.103  126.820    9.337  -1.533  -1.800  CL   EI5  29  
EI5  H1   H1   H   0  1  N  N  N  74.769  84.155  127.616    2.837   1.869   0.574  H1   EI5  30  
EI5  H3   H3   H   0  1  N  N  N  74.852  86.416  133.444   -3.023  -1.143   0.494  H3   EI5  31  
EI5  H4   H4   H   0  1  N  N  N  74.817  85.402  141.496  -11.291  -0.548  -0.205  H4   EI5  32  
EI5  H5   H5   H   0  1  N  N  N  75.354  87.772  135.003   -4.488  -2.155   0.775  H5   EI5  33  
EI5  H6   H6   H   0  1  N  N  N  74.664  87.819  139.212   -8.722  -2.635   0.716  H6   EI5  34  
EI5  H7   H7   H   0  1  N  N  N  75.739  84.168  137.270   -6.973   1.066  -0.561  H7   EI5  35  
EI5  H8   H8   H   0  1  N  N  N  75.640  86.195  131.009   -0.637  -0.768   0.503  H8   EI5  36  
EI5  H9   H9   H   0  1  N  N  N  74.768  88.995  137.053   -6.482  -3.534   1.178  H9   EI5  37  
EI5  H10  H10  H   0  1  N  N  N  76.888  83.176  131.545   -1.272   2.548  -0.767  H10  EI5  38  
EI5  H11  H11  H   0  1  N  N  N  77.736  82.437  133.736   -3.508   3.453  -1.243  H11  EI5  39  
EI5  H12  H12  H   0  1  N  N  N  77.149  83.672  135.777   -5.507   2.076  -0.852  H12  EI5  40  
EI5  H13  H13  H   0  1  N  N  N  76.585  84.023  130.012    0.498   1.242  -1.124  H13  EI5  41  
EI5  H14  H14  H   0  1  N  N  N  75.726  85.298  129.082    0.394   1.861   0.542  H14  EI5  42  
EI5  H15  H15  H   0  1  N  N  N  73.570  83.972  129.834    1.765  -0.729  -0.313  H15  EI5  43  
EI5  H16  H16  H   0  1  N  N  N  74.731  82.621  130.065    1.661  -0.110   1.352  H16  EI5  44  
EI5  H17  H17  H   0  1  N  N  N  75.230  81.327  128.195    4.095  -0.009   1.466  H17  EI5  45  
EI5  H18  H18  H   0  1  N  N  N  76.497  82.575  127.937    4.198  -0.628  -0.200  H18  EI5  46  
EI5  H19  H19  H   0  1  N  N  N  74.363  81.759  125.917    5.319   1.517  -0.875  H19  EI5  47  
EI5  H20  H20  H   0  1  N  N  N  75.545  79.525  127.222    6.940   0.004  -1.682  H20  EI5  48  
EI5  H21  H21  H   0  1  N  N  N  78.583  77.961  124.662    9.823  -1.630   1.006  H21  EI5  49  
EI5  H22  H22  H   0  1  N  N  N  78.729  80.148  123.515    8.580  -0.687   2.911  H22  EI5  50  
EI5  H23  H23  H   0  1  N  N  N  77.285  82.007  124.213    6.518   0.599   2.520  H23  EI5  51  
EI5  H24  H24  H   0  1  N  N  N  75.164  83.938  125.793    5.315   2.046   1.980  H24  EI5  52  
#   #
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
EI5  C21  C22  DOUB  Y  N   1  
EI5  C21  C20  SING  Y  N   2  
EI5  C22  C17  SING  Y  N   3  
EI5  C20  C19  DOUB  Y  N   4  
EI5  O2   C16  SING  N  N   5  
EI5  C17  C16  SING  N  N   6  
EI5  C17  C18  DOUB  Y  N   7  
EI5  C19  C18  SING  Y  N   8  
EI5  C19  CL   SING  N  N   9  
EI5  C16  C15  SING  N  N  10  
EI5  C15  N1   SING  N  N  11  
EI5  N1   C14  SING  N  N  12  
EI5  C14  C13  SING  N  N  13  
EI5  C13  N    SING  N  N  14  
EI5  N    C9   SING  N  N  15  
EI5  C9   C10  DOUB  Y  N  16  
EI5  C9   C8   SING  Y  N  17  
EI5  C10  C11  SING  Y  N  18  
EI5  C8   C7   DOUB  Y  N  19  
EI5  C11  C12  DOUB  Y  N  20  
EI5  C7   C12  SING  Y  N  21  
EI5  C7   C2   SING  N  N  22  
EI5  C1   C2   DOUB  Y  N  23  
EI5  C1   C    SING  Y  N  24  
EI5  C2   C3   SING  Y  N  25  
EI5  C    C5   DOUB  Y  N  26  
EI5  C3   C4   DOUB  Y  N  27  
EI5  C5   C4   SING  Y  N  28  
EI5  C4   C6   SING  N  N  29  
EI5  C6   O    DOUB  N  N  30  
EI5  C6   O1   SING  N  N  31  
EI5  N1   H1   SING  N  N  32  
EI5  C8   H3   SING  N  N  33  
EI5  O1   H4   SING  N  N  34  
EI5  C1   H5   SING  N  N  35  
EI5  C5   H6   SING  N  N  36  
EI5  C3   H7   SING  N  N  37  
EI5  N    H8   SING  N  N  38  
EI5  C    H9   SING  N  N  39  
EI5  C10  H10  SING  N  N  40  
EI5  C11  H11  SING  N  N  41  
EI5  C12  H12  SING  N  N  42  
EI5  C13  H13  SING  N  N  43  
EI5  C13  H14  SING  N  N  44  
EI5  C14  H15  SING  N  N  45  
EI5  C14  H16  SING  N  N  46  
EI5  C15  H17  SING  N  N  47  
EI5  C15  H18  SING  N  N  48  
EI5  C16  H19  SING  N  N  49  
EI5  C18  H20  SING  N  N  50  
EI5  C20  H21  SING  N  N  51  
EI5  C21  H22  SING  N  N  52  
EI5  C22  H23  SING  N  N  53  
EI5  O2   H24  SING  N  N  54  
#   #
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
EI5  InChI             InChI                 1.03   "InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m1/s1"  
EI5  InChIKey          InChI                 1.03   LLDXOPKUNJTIRF-JOCHJYFZSA-N  
EI5  SMILES_CANONICAL  CACTVS                3.385  "O[C@H](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3"  
EI5  SMILES            CACTVS                3.385  "O[CH](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3"  
EI5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNC[C@H](c3cccc(c3)Cl)O"  
EI5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNCC(c3cccc(c3)Cl)O"  
#
_pdbx_chem_comp_identifier.comp_id          EI5
_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       "3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]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
EI5  "Create component"  2022-04-19  PDBJ  
EI5  "Initial release"   2022-05-04  RCSB  
##
