data_U9E
#

_chem_comp.id                                   U9E
_chem_comp.name                                 "3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 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                    2021-02-04
_chem_comp.pdbx_modified_date                   2021-06-11
_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                       364.825
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U9E
_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       7ND1
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
U9E  C13  C1   C   0  1  Y  N  N   7.681   6.385  11.665  -3.338   0.243  -0.443  C13  U9E   1  
U9E  C18  C2   C   0  1  Y  N  N   5.769   7.839  10.377  -4.360  -1.005   1.820  C18  U9E   2  
U9E  C17  C3   C   0  1  Y  N  N   7.123   8.109  10.216  -5.201  -0.274   1.007  C17  U9E   3  
U9E  C16  C4   C   0  1  Y  N  N   8.035   7.384  10.856  -4.703   0.357  -0.129  C16  U9E   4  
U9E  C15  C5   C   0  1  Y  N  N   9.833   6.507  11.664  -4.335   1.512  -2.020  C15  U9E   5  
U9E  C19  C6   C   0  1  Y  N  N   5.402   6.797  11.218  -3.012  -1.120   1.527  C19  U9E   6  
U9E  C20  C7   C   0  1  N  N  N   7.336   3.269  11.391  -0.416   1.837   0.364  C20  U9E   7  
U9E  C21  C8   C   0  1  N  N  N   6.718   2.010  10.778  -0.225   2.089   1.861  C21  U9E   8  
U9E  C11  C9   C   0  1  Y  N  N   6.078   5.074  12.671  -1.053  -0.638   0.071  C11  U9E   9  
U9E  C12  C10  C   0  1  Y  N  N   6.400   6.076  11.859  -2.487  -0.506   0.394  C12  U9E  10  
U9E  CL1  CL1  CL  0  0  N  N  N   8.547   2.400  14.689   2.791   0.052   2.206  CL1  U9E  11  
U9E  C4   C11  C   0  1  Y  N  N   7.261   1.319  14.298   3.231   0.731   0.670  C4   U9E  12  
U9E  C5   C12  C   0  1  Y  N  N   7.406  -0.044  14.534   4.421   1.420   0.533  C5   U9E  13  
U9E  C6   C13  C   0  1  Y  N  N   6.371  -0.919  14.221   4.773   1.961  -0.690  C6   U9E  14  
U9E  C7   C14  C   0  1  Y  N  N   5.192  -0.429  13.674   3.936   1.817  -1.783  C7   U9E  15  
U9E  C8   C15  C   0  1  Y  N  N   5.046   0.935  13.439   2.745   1.132  -1.659  C8   U9E  16  
U9E  C3   C16  C   0  1  Y  N  N   6.078   1.808  13.751   2.387   0.578  -0.430  C3   U9E  17  
U9E  C2   C17  C   0  1  Y  N  N   5.939   3.113  13.529   1.109  -0.159  -0.290  C2   U9E  18  
U9E  C1   C18  C   0  1  Y  N  N   6.457   3.808  12.523  -0.135   0.388   0.059  C1   U9E  19  
U9E  C9   C19  C   0  1  Y  N  N   5.247   3.959  14.281   0.915  -1.525  -0.491  C9   U9E  20  
U9E  C10  C20  C   0  1  N  N  N   4.578   3.635  15.386   1.908  -2.464  -0.866  C10  U9E  21  
U9E  O2   O1   O   0  1  N  N  N   3.620   2.835  15.325   3.055  -2.098  -1.043  O2   U9E  22  
U9E  O1   O2   O   0  1  N  N  N   4.911   4.129  16.484   1.582  -3.763  -1.027  O1   U9E  23  
U9E  N1   N1   N   0  1  Y  N  N   5.324   5.180  13.761  -0.416  -1.800  -0.259  N1   U9E  24  
U9E  C14  C21  C   0  1  Y  N  N   8.791   5.847  12.161  -3.140   1.001  -1.676  C14  U9E  25  
U9E  N2   N2   N   0  1  Y  N  N   9.362   7.456  10.859  -5.281   1.135  -1.108  N2   U9E  26  
U9E  H1   H1   H   0  1  N  N  N   5.022   8.424   9.861  -4.756  -1.486   2.702  H1   U9E  27  
U9E  H2   H2   H   0  1  N  N  N   7.436   8.913   9.567  -6.250  -0.195   1.250  H2   U9E  28  
U9E  H3   H3   H   0  1  N  N  N  10.873   6.309  11.875  -4.521   2.124  -2.891  H3   U9E  29  
U9E  H4   H4   H   0  1  N  N  N   4.361   6.552  11.370  -2.368  -1.696   2.174  H4   U9E  30  
U9E  H5   H5   H   0  1  N  N  N   8.331   3.024  11.792  -1.442   2.075   0.083  H5   U9E  31  
U9E  H6   H6   H   0  1  N  N  N   7.434   4.039  10.612   0.271   2.467  -0.201  H6   U9E  32  
U9E  H7   H7   H   0  1  N  N  N   7.365   1.640   9.968  -0.428   3.137   2.081  H7   U9E  33  
U9E  H8   H8   H   0  1  N  N  N   6.621   1.235  11.552  -0.912   1.459   2.426  H8   U9E  34  
U9E  H9   H9   H   0  1  N  N  N   5.724   2.250  10.373   0.801   1.851   2.141  H9   U9E  35  
U9E  H10  H10  H   0  1  N  N  N   8.323  -0.423  14.961   5.078   1.536   1.382  H10  U9E  36  
U9E  H11  H11  H   0  1  N  N  N   6.484  -1.978  14.403   5.704   2.499  -0.793  H11  U9E  37  
U9E  H12  H12  H   0  1  N  N  N   4.388  -1.107  13.431   4.216   2.243  -2.736  H12  U9E  38  
U9E  H13  H13  H   0  1  N  N  N   4.129   1.314  13.013   2.093   1.020  -2.513  H13  U9E  39  
U9E  H14  H14  H   0  1  N  N  N   4.341   3.797  17.167   2.326  -4.327  -1.283  H14  U9E  40  
U9E  H15  H15  H   0  1  N  N  N   4.900   6.012  14.118  -0.831  -2.674  -0.319  H15  U9E  41  
U9E  H16  H16  H   0  1  N  N  N   8.838   5.016  12.850  -2.209   1.128  -2.210  H16  U9E  42  
U9E  H17  H17  H   0  1  N  N  N   9.913   8.112  10.344  -6.219   1.379  -1.145  H17  U9E  43  
#   #
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
U9E  C17  C18  DOUB  Y  N   1  
U9E  C17  C16  SING  Y  N   2  
U9E  C18  C19  SING  Y  N   3  
U9E  C21  C20  SING  N  N   4  
U9E  C16  N2   SING  Y  N   5  
U9E  C16  C13  DOUB  Y  N   6  
U9E  N2   C15  SING  Y  N   7  
U9E  C19  C12  DOUB  Y  N   8  
U9E  C20  C1   SING  N  N   9  
U9E  C15  C14  DOUB  Y  N  10  
U9E  C13  C12  SING  Y  N  11  
U9E  C13  C14  SING  Y  N  12  
U9E  C12  C11  SING  N  N  13  
U9E  C1   C11  DOUB  Y  N  14  
U9E  C1   C2   SING  Y  N  15  
U9E  C11  N1   SING  Y  N  16  
U9E  C8   C7   DOUB  Y  N  17  
U9E  C8   C3   SING  Y  N  18  
U9E  C2   C3   SING  N  N  19  
U9E  C2   C9   DOUB  Y  N  20  
U9E  C7   C6   SING  Y  N  21  
U9E  C3   C4   DOUB  Y  N  22  
U9E  N1   C9   SING  Y  N  23  
U9E  C6   C5   DOUB  Y  N  24  
U9E  C9   C10  SING  N  N  25  
U9E  C4   C5   SING  Y  N  26  
U9E  C4   CL1  SING  N  N  27  
U9E  O2   C10  DOUB  N  N  28  
U9E  C10  O1   SING  N  N  29  
U9E  C18  H1   SING  N  N  30  
U9E  C17  H2   SING  N  N  31  
U9E  C15  H3   SING  N  N  32  
U9E  C19  H4   SING  N  N  33  
U9E  C20  H5   SING  N  N  34  
U9E  C20  H6   SING  N  N  35  
U9E  C21  H7   SING  N  N  36  
U9E  C21  H8   SING  N  N  37  
U9E  C21  H9   SING  N  N  38  
U9E  C5   H10  SING  N  N  39  
U9E  C6   H11  SING  N  N  40  
U9E  C7   H12  SING  N  N  41  
U9E  C8   H13  SING  N  N  42  
U9E  O1   H14  SING  N  N  43  
U9E  N1   H15  SING  N  N  44  
U9E  C14  H16  SING  N  N  45  
U9E  N2   H17  SING  N  N  46  
#   #
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
U9E  InChI             InChI                 1.03   "InChI=1S/C21H17ClN2O2/c1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h3-11,23-24H,2H2,1H3,(H,25,26)"  
U9E  InChIKey          InChI                 1.03   DUINDISWGSUWAX-UHFFFAOYSA-N  
U9E  SMILES_CANONICAL  CACTVS                3.385  "CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[nH]ccc34"  
U9E  SMILES            CACTVS                3.385  "CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[nH]ccc34"  
U9E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c([nH]c1c2cccc3c2cc[nH]3)C(=O)O)c4ccccc4Cl"  
U9E  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c([nH]c1c2cccc3c2cc[nH]3)C(=O)O)c4ccccc4Cl"  
#
_pdbx_chem_comp_identifier.comp_id          U9E
_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-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic 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
U9E  "Create component"          2021-02-04  PDBE  
U9E  "Modify component atom id"  2021-02-04  PDBE  
U9E  "Initial release"           2021-06-16  RCSB  
##
