data_OIH
# 
_chem_comp.id                                    OIH 
_chem_comp.name                                  "1-[3-[(4-chloranyl-2-fluoranyl-phenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H32 Cl F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-02 
_chem_comp.pdbx_modified_date                    2023-02-10 
_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                        527.030 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OIH 
_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        8I7L 
_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 
OIH C10 C1  C  0 1 Y N N 22.683 -7.007  21.604 1.976  -4.442 -0.331 C10 OIH 1  
OIH C13 C2  C  0 1 N N N 22.189 -5.308  14.431 2.609  2.290  -1.740 C13 OIH 2  
OIH C15 C3  C  0 1 N N N 23.769 -3.875  13.014 2.911  4.046  -3.491 C15 OIH 3  
OIH C17 C4  C  0 1 N N N 22.772 -7.718  12.955 4.468  2.160  0.388  C17 OIH 4  
OIH C20 C5  C  0 1 N N N 24.591 -9.742  14.034 3.515  2.914  3.054  C20 OIH 5  
OIH C21 C6  C  0 1 N N N 24.488 -8.410  14.786 2.584  2.268  2.026  C21 OIH 6  
OIH C22 C7  C  0 1 N N N 26.110 -4.912  17.625 -1.539 0.519  0.488  C22 OIH 7  
OIH C24 C8  C  0 1 Y N N 29.517 -3.876  17.437 -4.862 1.720  -0.105 C24 OIH 8  
OIH C26 C9  C  0 1 Y N N 30.291 -2.265  19.059 -6.472 -0.046 0.072  C26 OIH 9  
OIH C28 C10 C  0 1 Y N N 27.944 -2.466  18.579 -4.217 -0.413 0.796  C28 OIH 10 
OIH C1  C11 C  0 1 Y N N 21.915 -7.970  18.285 2.961  -1.548 -0.137 C1  OIH 11 
OIH C2  C12 C  0 1 Y N N 21.961 -7.632  16.934 3.087  -0.191 -0.369 C2  OIH 12 
OIH C3  C13 C  0 1 Y N N 22.979 -6.820  16.451 2.014  0.656  -0.137 C3  OIH 13 
OIH C4  C14 C  0 1 Y N N 23.955 -6.341  17.324 0.807  0.138  0.332  C4  OIH 14 
OIH C5  C15 C  0 1 Y N N 23.908 -6.687  18.667 0.683  -1.223 0.563  C5  OIH 15 
OIH C6  C16 C  0 1 Y N N 22.887 -7.485  19.145 1.760  -2.066 0.329  C6  OIH 16 
OIH C7  C17 C  0 1 Y N N 23.042 -9.073  20.999 1.154  -4.018 1.689  C7  OIH 17 
OIH C8  C18 C  0 1 Y N N 22.971 -9.078  22.380 1.188  -5.365 1.545  C8  OIH 18 
OIH C9  C19 C  0 1 Y N N 22.742 -7.761  22.763 1.698  -5.650 0.275  C9  OIH 19 
OIH C11 C20 C  0 1 N N N 22.440 -5.472  21.589 2.528  -4.253 -1.674 C11 OIH 20 
OIH C12 C21 C  0 1 N N N 23.793 -7.288  14.015 3.037  2.651  0.616  C12 OIH 21 
OIH C14 C22 C  0 1 N N N 22.996 -3.960  14.352 2.353  3.755  -2.097 C14 OIH 22 
OIH C16 C23 C  0 1 N N N 22.028 -2.753  14.499 0.848  4.028  -2.083 C16 OIH 23 
OIH C18 C24 C  0 1 N N N 22.849 -9.153  12.412 5.398  2.807  1.416  C18 OIH 24 
OIH C19 C25 C  0 1 N N N 23.241 -10.160 13.476 4.946  2.423  2.826  C19 OIH 25 
OIH C23 C26 C  0 1 Y N N 28.217 -3.469  17.661 -3.891 0.887  0.438  C23 OIH 26 
OIH C25 C27 C  0 1 Y N N 30.560 -3.272  18.138 -6.150 1.251  -0.287 C25 OIH 27 
OIH C27 C28 C  0 1 Y N N 28.984 -1.866  19.276 -5.506 -0.877 0.613  C27 OIH 28 
OIH F1  F1  F  0 1 N N N 29.758 -4.866  16.529 -4.549 2.989  -0.450 F1  OIH 29 
OIH N1  N1  N  0 1 N N N 23.009 -6.463  14.966 2.143  2.030  -0.371 N1  OIH 30 
OIH N2  N2  N  0 1 Y N N 22.865 -7.837  20.579 1.634  -3.444 0.557  N2  OIH 31 
OIH N3  N3  N  0 1 N N N 25.019 -5.509  16.807 -0.280 0.992  0.568  N3  OIH 32 
OIH N4  N4  N  0 1 N N N 27.109 -4.102  16.915 -2.584 1.359  0.623  N4  OIH 33 
OIH O1  O1  O  0 1 N N N 21.640 -4.945  20.760 2.785  -5.219 -2.367 O1  OIH 34 
OIH O2  O2  O  0 1 N N N 23.042 -4.741  22.428 2.751  -3.008 -2.143 O2  OIH 35 
OIH O3  O3  O  0 1 N N N 26.204 -5.054  18.803 -1.732 -0.666 0.294  O3  OIH 36 
OIH CL1 CL1 CL 0 0 N N N 31.441 -1.591  19.842 -8.090 -0.633 -0.156 CL1 OIH 37 
OIH H1  H1  H  0 1 N N N 21.322 -5.159  15.092 2.069  1.647  -2.435 H1  OIH 38 
OIH H2  H2  H  0 1 N N N 21.839 -5.566  13.420 3.677  2.081  -1.806 H2  OIH 39 
OIH H3  H3  H  0 1 N N N 24.328 -2.929  12.972 2.419  3.403  -4.221 H3  OIH 40 
OIH H4  H4  H  0 1 N N N 24.471 -4.719  12.942 2.729  5.090  -3.746 H4  OIH 41 
OIH H5  H5  H  0 1 N N N 23.057 -3.917  12.176 3.984  3.851  -3.501 H5  OIH 42 
OIH H6  H6  H  0 1 N N N 22.886 -7.038  12.098 4.502  1.076  0.498  H6  OIH 43 
OIH H7  H7  H  0 1 N N N 21.772 -7.589  13.394 4.790  2.433  -0.617 H7  OIH 44 
OIH H8  H8  H  0 1 N N N 24.950 -10.518 14.726 3.481  3.998  2.943  H8  OIH 45 
OIH H9  H9  H  0 1 N N N 25.304 -9.632  13.204 3.193  2.641  4.058  H9  OIH 46 
OIH H10 H10 H  0 1 N N N 25.507 -8.076  15.031 2.618  1.184  2.136  H10 OIH 47 
OIH H11 H11 H  0 1 N N N 23.926 -8.585  15.715 1.565  2.618  2.188  H11 OIH 48 
OIH H12 H12 H  0 1 N N N 26.925 -2.152  18.751 -3.465 -1.063 1.218  H12 OIH 49 
OIH H13 H13 H  0 1 N N N 21.127 -8.606  18.659 3.796  -2.207 -0.323 H13 OIH 50 
OIH H14 H14 H  0 1 N N N 21.203 -8.003  16.260 4.022  0.209  -0.732 H14 OIH 51 
OIH H15 H15 H  0 1 N N N 24.673 -6.331  19.341 -0.251 -1.627 0.926  H15 OIH 52 
OIH H16 H16 H  0 1 N N N 23.213 -9.935  20.372 0.809  -3.488 2.564  H16 OIH 53 
OIH H17 H17 H  0 1 N N N 23.073 -9.934  23.031 0.876  -6.091 2.282  H17 OIH 54 
OIH H18 H18 H  0 1 N N N 22.631 -7.396  23.773 1.845  -6.631 -0.151 H18 OIH 55 
OIH H19 H19 H  0 1 N N N 24.559 -6.662  13.534 3.003  3.735  0.505  H19 OIH 56 
OIH H20 H20 H  0 1 N N N 23.718 -3.937  15.181 2.845  4.398  -1.367 H20 OIH 57 
OIH H21 H21 H  0 1 N N N 21.488 -2.830  15.454 0.355  3.385  -2.813 H21 OIH 58 
OIH H22 H22 H  0 1 N N N 22.604 -1.816  14.478 0.450  3.821  -1.090 H22 OIH 59 
OIH H23 H23 H  0 1 N N N 21.307 -2.758  13.669 0.665  5.072  -2.338 H23 OIH 60 
OIH H24 H24 H  0 1 N N N 21.863 -9.431  12.010 6.418  2.457  1.253  H24 OIH 61 
OIH H25 H25 H  0 1 N N N 23.596 -9.185  11.605 5.365  3.891  1.305  H25 OIH 62 
OIH H26 H26 H  0 1 N N N 22.490 -10.167 14.279 5.609  2.884  3.558  H26 OIH 63 
OIH H27 H27 H  0 1 N N N 23.314 -11.164 13.033 4.980  1.339  2.936  H27 OIH 64 
OIH H28 H28 H  0 1 N N N 31.579 -3.587  17.966 -6.906 1.897  -0.709 H28 OIH 65 
OIH H29 H29 H  0 1 N N N 28.772 -1.084  19.991 -5.760 -1.889 0.892  H29 OIH 66 
OIH H30 H30 H  0 1 N N N 25.022 -5.320  15.825 -0.125 1.923  0.790  H30 OIH 67 
OIH H31 H31 H  0 1 N N N 27.039 -3.979  15.925 -2.432 2.290  0.847  H31 OIH 68 
OIH H32 H32 H  0 1 N N N 22.785 -3.835  22.302 3.116  -2.934 -3.035 H32 OIH 69 
# 
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 
OIH C18 C17 SING N N 1  
OIH C18 C19 SING N N 2  
OIH C17 C12 SING N N 3  
OIH C15 C14 SING N N 4  
OIH C19 C20 SING N N 5  
OIH C12 C21 SING N N 6  
OIH C12 N1  SING N N 7  
OIH C20 C21 SING N N 8  
OIH C14 C13 SING N N 9  
OIH C14 C16 SING N N 10 
OIH C13 N1  SING N N 11 
OIH N1  C3  SING N N 12 
OIH C3  C2  DOUB Y N 13 
OIH C3  C4  SING Y N 14 
OIH F1  C24 SING N N 15 
OIH N3  C4  SING N N 16 
OIH N3  C22 SING N N 17 
OIH N4  C22 SING N N 18 
OIH N4  C23 SING N N 19 
OIH C2  C1  SING Y N 20 
OIH C4  C5  DOUB Y N 21 
OIH C24 C23 DOUB Y N 22 
OIH C24 C25 SING Y N 23 
OIH C22 O3  DOUB N N 24 
OIH C23 C28 SING Y N 25 
OIH C25 C26 DOUB Y N 26 
OIH C1  C6  DOUB Y N 27 
OIH C28 C27 DOUB Y N 28 
OIH C5  C6  SING Y N 29 
OIH C26 C27 SING Y N 30 
OIH C26 CL1 SING N N 31 
OIH C6  N2  SING N N 32 
OIH N2  C7  SING Y N 33 
OIH N2  C10 SING Y N 34 
OIH O1  C11 DOUB N N 35 
OIH C7  C8  DOUB Y N 36 
OIH C11 C10 SING N N 37 
OIH C11 O2  SING N N 38 
OIH C10 C9  DOUB Y N 39 
OIH C8  C9  SING Y N 40 
OIH C13 H1  SING N N 41 
OIH C13 H2  SING N N 42 
OIH C15 H3  SING N N 43 
OIH C15 H4  SING N N 44 
OIH C15 H5  SING N N 45 
OIH C17 H6  SING N N 46 
OIH C17 H7  SING N N 47 
OIH C20 H8  SING N N 48 
OIH C20 H9  SING N N 49 
OIH C21 H10 SING N N 50 
OIH C21 H11 SING N N 51 
OIH C28 H12 SING N N 52 
OIH C1  H13 SING N N 53 
OIH C2  H14 SING N N 54 
OIH C5  H15 SING N N 55 
OIH C7  H16 SING N N 56 
OIH C8  H17 SING N N 57 
OIH C9  H18 SING N N 58 
OIH C12 H19 SING N N 59 
OIH C14 H20 SING N N 60 
OIH C16 H21 SING N N 61 
OIH C16 H22 SING N N 62 
OIH C16 H23 SING N N 63 
OIH C18 H24 SING N N 64 
OIH C18 H25 SING N N 65 
OIH C19 H26 SING N N 66 
OIH C19 H27 SING N N 67 
OIH C25 H28 SING N N 68 
OIH C27 H29 SING N N 69 
OIH N3  H30 SING N N 70 
OIH N4  H31 SING N N 71 
OIH O2  H32 SING N N 72 
# 
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 
OIH InChI            InChI                1.06  "InChI=1S/C28H32ClFN4O3/c1-18(2)17-34(20-7-4-3-5-8-20)25-13-11-21(33-14-6-9-26(33)27(35)36)16-24(25)32-28(37)31-23-12-10-19(29)15-22(23)30/h6,9-16,18,20H,3-5,7-8,17H2,1-2H3,(H,35,36)(H2,31,32,37)" 
OIH InChIKey         InChI                1.06  JYDXSLBOQXZAKM-UHFFFAOYSA-N                                                                                                                                                                          
OIH SMILES_CANONICAL CACTVS               3.385 "CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(Cl)cc3F)n4cccc4C(O)=O"                                                                                                                                       
OIH SMILES           CACTVS               3.385 "CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(Cl)cc3F)n4cccc4C(O)=O"                                                                                                                                       
OIH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CN(c1ccc(cc1NC(=O)Nc2ccc(cc2F)Cl)n3cccc3C(=O)O)C4CCCCC4"                                                                                                                                       
OIH SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CN(c1ccc(cc1NC(=O)Nc2ccc(cc2F)Cl)n3cccc3C(=O)O)C4CCCCC4"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           OIH 
_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        "1-[3-[(4-chloranyl-2-fluoranyl-phenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]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 
OIH "Create component"              2023-02-02 PDBJ 
OIH "Modify model coordinates code" 2023-02-03 PDBJ 
OIH "Initial release"               2023-02-15 RCSB 
# 
