data_A1AG7
# 
_chem_comp.id                                    A1AG7 
_chem_comp.name                                  "(2P)-2-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)-5-chloro-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1H-1,3-benzimidazole-6-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H32 Cl N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-05 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        582.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AG7 
_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        9AVN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AG7 C4  C1  C  0 1 Y N N N N N -36.794 18.469 -0.974 2.413  0.564  0.274  C4  A1AG7 1  
A1AG7 N3  N1  N  0 1 Y N N N N N -35.763 20.080 4.377  -3.305 0.630  0.689  N3  A1AG7 2  
A1AG7 C2  C2  C  0 1 N N N N N N -37.939 17.298 -4.308 6.156  0.700  0.456  C2  A1AG7 3  
A1AG7 N1  N2  N  0 1 N N N N N N -39.539 18.658 2.479  0.377  0.819  3.564  N1  A1AG7 4  
A1AG7 C7  C3  C  0 1 N N N N N N -40.866 19.196 2.715  -0.549 1.429  4.521  C7  A1AG7 5  
A1AG7 C6  C4  C  0 1 N N N N N N -39.159 18.212 1.289  -0.036 -0.196 2.779  C6  A1AG7 6  
A1AG7 O2  O1  O  0 1 N N N N N N -39.856 18.298 0.275  -1.174 -0.605 2.865  O2  A1AG7 7  
A1AG7 C5  C5  C  0 1 N N R N N N -37.756 17.594 1.249  0.918  -0.824 1.795  C5  A1AG7 8  
A1AG7 CL  CL1 CL 0 0 N N N N N N -35.652 19.304 -5.210 5.839  2.606  -1.850 CL  A1AG7 9  
A1AG7 C   C6  C  0 1 Y N N N N N -36.161 19.002 -3.582 4.516  1.827  -1.040 C   A1AG7 10 
A1AG7 C1  C7  C  0 1 Y N N N N N -37.170 18.076 -3.296 4.770  0.953  0.027  C1  A1AG7 11 
A1AG7 O   O2  O  0 1 N N N N N N -38.355 16.170 -4.063 6.402  -0.140 1.482  O   A1AG7 12 
A1AG7 O1  O3  O  0 1 N N N N N N -38.173 17.918 -5.435 7.079  1.248  -0.114 O1  A1AG7 13 
A1AG7 C3  C8  C  0 1 Y N N N N N -37.497 17.804 -1.966 3.711  0.322  0.683  C3  A1AG7 14 
A1AG7 N   N3  N  0 1 Y N N N N N -36.855 18.428 0.422  1.175  0.114  0.699  N   A1AG7 15 
A1AG7 C8  C9  C  0 1 N N N N N N -37.715 16.124 0.831  0.301  -2.107 1.235  C8  A1AG7 16 
A1AG7 C9  C10 C  0 1 N N N N N N -38.887 15.309 1.417  0.097  -3.112 2.370  C9  A1AG7 17 
A1AG7 C10 C11 C  0 1 N N N N N N -38.442 14.074 2.198  -0.520 -4.396 1.809  C10 A1AG7 18 
A1AG7 C11 C12 C  0 1 N N N N N N -37.485 13.214 1.385  0.417  -4.995 0.759  C11 A1AG7 19 
A1AG7 C12 C13 C  0 1 N N N N N N -36.261 14.017 0.899  0.621  -3.990 -0.376 C12 A1AG7 20 
A1AG7 C13 C14 C  0 1 N N N N N N -36.359 15.511 1.207  1.238  -2.707 0.184  C13 A1AG7 21 
A1AG7 C32 C15 C  0 1 Y N N N N N -35.487 19.679 -2.584 3.237  2.074  -1.442 C32 A1AG7 22 
A1AG7 C31 C16 C  0 1 Y N N N N N -35.814 19.411 -1.262 2.164  1.448  -0.794 C31 A1AG7 23 
A1AG7 N4  N4  N  0 1 Y N N N N N -35.294 19.949 -0.091 0.828  1.496  -0.968 N4  A1AG7 24 
A1AG7 C14 C17 C  0 1 Y N N N N N -35.931 19.324 0.876  0.237  0.710  -0.098 C14 A1AG7 25 
A1AG7 C15 C18 C  0 1 Y N N N N N -35.565 19.487 2.285  -1.221 0.508  0.009  C15 A1AG7 26 
A1AG7 C16 C19 C  0 1 Y N N N N N -34.485 18.994 3.072  -2.054 -0.336 -0.851 C16 A1AG7 27 
A1AG7 C17 C20 C  0 1 Y N N N N N -33.254 18.284 2.656  -1.592 -1.152 -1.999 C17 A1AG7 28 
A1AG7 C18 C21 C  0 1 Y N N N N N -32.226 18.050 3.574  -2.193 -2.380 -2.271 C18 A1AG7 29 
A1AG7 C19 C22 C  0 1 Y N N N N N -31.050 17.437 3.169  -1.759 -3.136 -3.342 C19 A1AG7 30 
A1AG7 C20 C23 C  0 1 Y N N N N N -30.886 17.047 1.851  -0.730 -2.677 -4.144 C20 A1AG7 31 
A1AG7 C21 C24 C  0 1 Y N N N N N -31.903 17.266 0.935  -0.129 -1.459 -3.878 C21 A1AG7 32 
A1AG7 C22 C25 C  0 1 Y N N N N N -33.078 17.880 1.333  -0.559 -0.692 -2.814 C22 A1AG7 33 
A1AG7 N2  N5  N  0 1 Y N N N N N -34.631 19.336 4.349  -3.289 -0.232 -0.412 N2  A1AG7 34 
A1AG7 C30 C26 C  0 1 Y N N N N N -36.358 20.179 3.175  -2.058 1.072  0.932  C30 A1AG7 35 
A1AG7 C23 C27 C  0 1 N N N N N N -36.122 20.766 5.623  -4.497 1.000  1.456  C23 A1AG7 36 
A1AG7 C24 C28 C  0 1 Y N N N N N -35.341 22.047 5.821  -5.540 1.561  0.524  C24 A1AG7 37 
A1AG7 C25 C29 C  0 1 Y N N N N N -34.754 22.703 4.745  -5.569 2.917  0.255  C25 A1AG7 38 
A1AG7 C26 C30 C  0 1 Y N N N N N -34.087 23.902 4.927  -6.525 3.431  -0.600 C26 A1AG7 39 
A1AG7 C27 C31 C  0 1 Y N N N N N -34.002 24.464 6.185  -7.452 2.590  -1.186 C27 A1AG7 40 
A1AG7 C28 C32 C  0 1 Y N N N N N -34.572 23.818 7.261  -7.423 1.234  -0.918 C28 A1AG7 41 
A1AG7 C29 C33 C  0 1 Y N N N N N -35.233 22.616 7.082  -6.464 0.719  -0.066 C29 A1AG7 42 
A1AG7 H1  H1  H  0 1 N N N N N N -38.890 18.622 3.239  1.288  1.145  3.495  H1  A1AG7 43 
A1AG7 H2  H2  H  0 1 N N N N N N -40.956 19.502 3.768  -0.892 0.672  5.227  H2  A1AG7 44 
A1AG7 H3  H3  H  0 1 N N N N N N -41.029 20.068 2.064  -0.040 2.227  5.061  H3  A1AG7 45 
A1AG7 H4  H4  H  0 1 N N N N N N -41.619 18.426 2.492  -1.405 1.841  3.986  H4  A1AG7 46 
A1AG7 H5  H5  H  0 1 N N N N N N -37.372 17.634 2.279  1.855  -1.061 2.298  H5  A1AG7 47 
A1AG7 H6  H6  H  0 1 N N N N N N -38.853 15.847 -4.805 7.327  -0.274 1.727  H6  A1AG7 48 
A1AG7 H7  H7  H  0 1 N N N N N N -38.274 17.097 -1.718 3.905  -0.352 1.505  H7  A1AG7 49 
A1AG7 H8  H8  H  0 1 N N N N N N -37.803 16.087 -0.265 -0.660 -1.877 0.775  H8  A1AG7 50 
A1AG7 H9  H9  H  0 1 N N N N N N -39.460 15.960 2.093  1.058  -3.342 2.829  H9  A1AG7 51 
A1AG7 H10 H10 H  0 1 N N N N N N -39.532 14.983 0.588  -0.571 -2.685 3.118  H10 A1AG7 52 
A1AG7 H11 H11 H  0 1 N N N N N N -39.328 13.476 2.456  -0.666 -5.112 2.618  H11 A1AG7 53 
A1AG7 H12 H12 H  0 1 N N N N N N -37.937 14.397 3.120  -1.482 -4.166 1.350  H12 A1AG7 54 
A1AG7 H13 H13 H  0 1 N N N N N N -38.020 12.817 0.510  1.378  -5.225 1.218  H13 A1AG7 55 
A1AG7 H14 H14 H  0 1 N N N N N N -37.137 12.380 2.012  -0.023 -5.910 0.360  H14 A1AG7 56 
A1AG7 H15 H15 H  0 1 N N N N N N -36.170 13.890 -0.190 1.289  -4.417 -1.124 H15 A1AG7 57 
A1AG7 H16 H16 H  0 1 N N N N N N -35.363 13.617 1.392  -0.340 -3.760 -0.836 H16 A1AG7 58 
A1AG7 H17 H17 H  0 1 N N N N N N -35.572 16.035 0.645  1.384  -1.990 -0.624 H17 A1AG7 59 
A1AG7 H18 H18 H  0 1 N N N N N N -36.198 15.656 2.285  2.199  -2.936 0.644  H18 A1AG7 60 
A1AG7 H19 H19 H  0 1 N N N N N N -34.722 20.401 -2.827 3.051  2.749  -2.264 H19 A1AG7 61 
A1AG7 H20 H20 H  0 1 N N N N N N -32.348 18.348 4.605  -2.997 -2.740 -1.646 H20 A1AG7 62 
A1AG7 H21 H21 H  0 1 N N N N N N -30.260 17.263 3.884  -2.224 -4.088 -3.553 H21 A1AG7 63 
A1AG7 H22 H22 H  0 1 N N N N N N -29.968 16.573 1.537  -0.394 -3.272 -4.980 H22 A1AG7 64 
A1AG7 H23 H23 H  0 1 N N N N N N -31.778 16.957 -0.092 0.671  -1.104 -4.510 H23 A1AG7 65 
A1AG7 H24 H24 H  0 1 N N N N N N -33.865 18.048 0.613  -0.090 0.258  -2.608 H24 A1AG7 66 
A1AG7 H25 H25 H  0 1 N N N N N N -37.278 20.699 2.951  -1.768 1.752  1.719  H25 A1AG7 67 
A1AG7 H26 H26 H  0 1 N N N N N N -37.195 21.007 5.597  -4.894 0.118  1.957  H26 A1AG7 68 
A1AG7 H27 H27 H  0 1 N N N N N N -35.917 20.093 6.469  -4.232 1.752  2.200  H27 A1AG7 69 
A1AG7 H28 H28 H  0 1 N N N N N N -34.819 22.272 3.757  -4.844 3.574  0.713  H28 A1AG7 70 
A1AG7 H29 H29 H  0 1 N N N N N N -33.632 24.399 4.083  -6.549 4.490  -0.810 H29 A1AG7 71 
A1AG7 H30 H30 H  0 1 N N N N N N -33.491 25.405 6.325  -8.200 2.992  -1.854 H30 A1AG7 72 
A1AG7 H31 H31 H  0 1 N N N N N N -34.502 24.252 8.248  -8.148 0.577  -1.376 H31 A1AG7 73 
A1AG7 H32 H32 H  0 1 N N N N N N -35.670 22.115 7.933  -6.438 -0.340 0.140  H32 A1AG7 74 
# 
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 
A1AG7 O1  C2  DOUB N N 1  
A1AG7 CL  C   SING N N 2  
A1AG7 C2  O   SING N N 3  
A1AG7 C2  C1  SING N N 4  
A1AG7 C   C1  DOUB Y N 5  
A1AG7 C   C32 SING Y N 6  
A1AG7 C1  C3  SING Y N 7  
A1AG7 C32 C31 DOUB Y N 8  
A1AG7 C3  C4  DOUB Y N 9  
A1AG7 C31 C4  SING Y N 10 
A1AG7 C31 N4  SING Y N 11 
A1AG7 C4  N   SING Y N 12 
A1AG7 N4  C14 DOUB Y N 13 
A1AG7 O2  C6  DOUB N N 14 
A1AG7 N   C14 SING Y N 15 
A1AG7 N   C5  SING N N 16 
A1AG7 C8  C13 SING N N 17 
A1AG7 C8  C5  SING N N 18 
A1AG7 C8  C9  SING N N 19 
A1AG7 C14 C15 SING N N 20 
A1AG7 C12 C13 SING N N 21 
A1AG7 C12 C11 SING N N 22 
A1AG7 C21 C22 DOUB Y N 23 
A1AG7 C21 C20 SING Y N 24 
A1AG7 C5  C6  SING N N 25 
A1AG7 C6  N1  SING N N 26 
A1AG7 C22 C17 SING Y N 27 
A1AG7 C11 C10 SING N N 28 
A1AG7 C9  C10 SING N N 29 
A1AG7 C20 C19 DOUB Y N 30 
A1AG7 C15 C16 SING Y N 31 
A1AG7 C15 C30 DOUB Y N 32 
A1AG7 N1  C7  SING N N 33 
A1AG7 C17 C16 SING N N 34 
A1AG7 C17 C18 DOUB Y N 35 
A1AG7 C16 N2  DOUB Y N 36 
A1AG7 C19 C18 SING Y N 37 
A1AG7 C30 N3  SING Y N 38 
A1AG7 N2  N3  SING Y N 39 
A1AG7 N3  C23 SING N N 40 
A1AG7 C25 C26 DOUB Y N 41 
A1AG7 C25 C24 SING Y N 42 
A1AG7 C26 C27 SING Y N 43 
A1AG7 C23 C24 SING N N 44 
A1AG7 C24 C29 DOUB Y N 45 
A1AG7 C27 C28 DOUB Y N 46 
A1AG7 C29 C28 SING Y N 47 
A1AG7 N1  H1  SING N N 48 
A1AG7 C7  H2  SING N N 49 
A1AG7 C7  H3  SING N N 50 
A1AG7 C7  H4  SING N N 51 
A1AG7 C5  H5  SING N N 52 
A1AG7 O   H6  SING N N 53 
A1AG7 C3  H7  SING N N 54 
A1AG7 C8  H8  SING N N 55 
A1AG7 C9  H9  SING N N 56 
A1AG7 C9  H10 SING N N 57 
A1AG7 C10 H11 SING N N 58 
A1AG7 C10 H12 SING N N 59 
A1AG7 C11 H13 SING N N 60 
A1AG7 C11 H14 SING N N 61 
A1AG7 C12 H15 SING N N 62 
A1AG7 C12 H16 SING N N 63 
A1AG7 C13 H17 SING N N 64 
A1AG7 C13 H18 SING N N 65 
A1AG7 C32 H19 SING N N 66 
A1AG7 C18 H20 SING N N 67 
A1AG7 C19 H21 SING N N 68 
A1AG7 C20 H22 SING N N 69 
A1AG7 C21 H23 SING N N 70 
A1AG7 C22 H24 SING N N 71 
A1AG7 C30 H25 SING N N 72 
A1AG7 C23 H26 SING N N 73 
A1AG7 C23 H27 SING N N 74 
A1AG7 C25 H28 SING N N 75 
A1AG7 C26 H29 SING N N 76 
A1AG7 C27 H30 SING N N 77 
A1AG7 C28 H31 SING N N 78 
A1AG7 C29 H32 SING N N 79 
# 
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 
A1AG7 SMILES           ACDLabs              12.01 "CNC(=O)C(C1CCCCC1)n1c2cc(C(=O)O)c(Cl)cc2nc1c1cn(Cc2ccccc2)nc1c1ccccc1"                                                                                                                                                                            
A1AG7 InChI            InChI                1.06  "InChI=1S/C33H32ClN5O3/c1-35-32(40)30(23-15-9-4-10-16-23)39-28-17-24(33(41)42)26(34)18-27(28)36-31(39)25-20-38(19-21-11-5-2-6-12-21)37-29(25)22-13-7-3-8-14-22/h2-3,5-8,11-14,17-18,20,23,30H,4,9-10,15-16,19H2,1H3,(H,35,40)(H,41,42)/t30-/m1/s1" 
A1AG7 InChIKey         InChI                1.06  FZXOIQUTLQABCO-SSEXGKCCSA-N                                                                                                                                                                                                                        
A1AG7 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@@H](C1CCCCC1)n2c3cc(C(O)=O)c(Cl)cc3nc2c4cn(Cc5ccccc5)nc4c6ccccc6"                                                                                                                                                                       
A1AG7 SMILES           CACTVS               3.385 "CNC(=O)[CH](C1CCCCC1)n2c3cc(C(O)=O)c(Cl)cc3nc2c4cn(Cc5ccccc5)nc4c6ccccc6"                                                                                                                                                                         
A1AG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)[C@@H](C1CCCCC1)n2c3cc(c(cc3nc2c4cn(nc4c5ccccc5)Cc6ccccc6)Cl)C(=O)O"                                                                                                                                                                       
A1AG7 SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)C(C1CCCCC1)n2c3cc(c(cc3nc2c4cn(nc4c5ccccc5)Cc6ccccc6)Cl)C(=O)O"                                                                                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AG7 "SYSTEMATIC NAME" ACDLabs              12.01 "(2P)-2-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)-5-chloro-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1H-1,3-benzimidazole-6-carboxylic acid"         
A1AG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-chloranyl-3-[(1~{R})-1-cyclohexyl-2-(methylamino)-2-oxidanylidene-ethyl]-2-[3-phenyl-1-(phenylmethyl)pyrazol-4-yl]benzimidazole-5-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 
A1AG7 "Create component" 2024-03-05 RCSB 
A1AG7 "Initial release"  2025-03-12 RCSB 
# 
