data_A1BVU
# 
_chem_comp.id                                    A1BVU 
_chem_comp.name                                  "N-[3-(difluoromethyl)phenyl]-5-[{[(1s,4s)-4-hydroxycyclohexyl]amino}(oxo)acetyl]-1,2,4-trimethyl-1H-pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 F2 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-03 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        447.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BVU 
_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        9N3H 
_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 
A1BVU C1   C1  C 0 1 N N N N N N 12.273 -11.905 -19.658 5.771  0.718  -0.140 C1   A1BVU 1  
A1BVU O2   O1  O 0 1 N N N N N N 9.393  -14.739 -20.523 2.543  -1.227 -2.085 O2   A1BVU 2  
A1BVU C3   C2  C 0 1 N N N N N N 10.286 -14.619 -21.339 2.369  -0.795 -0.962 C3   A1BVU 3  
A1BVU C4   C3  C 0 1 Y N N N N N 10.549 -15.791 -22.210 1.099  -0.917 -0.346 C4   A1BVU 4  
A1BVU C5   C4  C 0 1 Y N N N N N 10.265 -17.560 -23.420 -0.605 -1.770 0.792  C5   A1BVU 5  
A1BVU C6   C5  C 0 1 Y N N N N N 11.628 -17.348 -23.277 -0.981 -0.501 0.380  C6   A1BVU 6  
A1BVU C7   C6  C 0 1 Y N N N N N 11.840 -16.242 -22.497 0.101  0.039  -0.344 C7   A1BVU 7  
A1BVU C8   C7  C 0 1 N N N N N N 8.141  -16.444 -22.657 1.390  -3.251 0.581  C8   A1BVU 8  
A1BVU C10  C8  C 0 1 N N N N N N 12.698 -18.232 -23.835 -2.271 0.160  0.649  C10  A1BVU 9  
A1BVU C11  C9  C 0 1 N N N N N N 13.184 -15.688 -22.110 0.159  1.399  -0.992 C11  A1BVU 10 
A1BVU C14  C10 C 0 1 Y N N N N N 16.525 -18.971 -26.542 -5.872 2.302  1.069  C14  A1BVU 11 
A1BVU C16  C11 C 0 1 Y N N N N N 16.399 -20.394 -24.614 -6.941 0.438  0.007  C16  A1BVU 12 
A1BVU C19  C12 C 0 1 N N N N N N 13.721 -11.995 -20.186 6.709  1.387  -1.147 C19  A1BVU 13 
A1BVU C20  C13 C 0 1 N N N N N N 14.610 -12.960 -19.408 7.861  2.063  -0.399 C20  A1BVU 14 
A1BVU C21  C14 C 0 1 N N N N N N 14.566 -12.650 -17.919 8.635  1.013  0.401  C21  A1BVU 15 
A1BVU C22  C15 C 0 1 N N N N N N 13.133 -12.871 -17.423 7.697  0.345  1.407  C22  A1BVU 16 
A1BVU F2   F1  F 0 1 N N N N N N 16.672 -21.428 -22.506 -9.211 0.657  -0.651 F2   A1BVU 17 
A1BVU C18  C16 C 0 1 N N N N N N 16.910 -21.561 -23.864 -8.199 -0.279 -0.411 C18  A1BVU 18 
A1BVU F1   F2  F 0 1 N N N N N N 16.355 -22.709 -24.371 -7.953 -1.011 -1.578 F1   A1BVU 19 
A1BVU C15  C17 C 0 1 Y N N N N N 16.982 -20.065 -25.842 -7.023 1.641  0.684  C15  A1BVU 20 
A1BVU C13  C18 C 0 1 Y N N N N N 15.485 -18.219 -25.995 -4.634 1.765  0.773  C13  A1BVU 21 
A1BVU C17  C19 C 0 1 Y N N N N N 15.371 -19.641 -24.066 -5.707 -0.102 -0.297 C17  A1BVU 22 
A1BVU C12  C20 C 0 1 Y N N N N N 14.900 -18.540 -24.761 -4.547 0.560  0.088  C12  A1BVU 23 
A1BVU N3   N1  N 0 1 N N N N N N 13.861 -17.733 -24.239 -3.296 0.014  -0.214 N3   A1BVU 24 
A1BVU O3   O2  O 0 1 N N N N N N 12.481 -19.437 -23.856 -2.410 0.837  1.649  O3   A1BVU 25 
A1BVU C9   C21 C 0 1 N N N N N N 9.639  -18.679 -24.204 -1.455 -2.718 1.598  C9   A1BVU 26 
A1BVU N2   N2  N 0 1 Y N N N N N 9.623  -16.597 -22.749 0.639  -2.014 0.353  N2   A1BVU 27 
A1BVU C2   C22 C 0 1 N N N N N N 11.047 -13.387 -21.342 3.491  -0.136 -0.234 C2   A1BVU 28 
A1BVU O1   O3  O 0 1 N N N N N N 11.206 -12.800 -22.408 3.344  0.213  0.919  O1   A1BVU 29 
A1BVU N1   N3  N 0 1 N N N N N N 11.490 -13.069 -20.101 4.668  0.071  -0.856 N1   A1BVU 30 
A1BVU C23  C23 C 0 1 N N N N N N 12.183 -11.896 -18.115 6.545  -0.331 0.660  C23  A1BVU 31 
A1BVU O4   O4  O 0 1 N N N N N N 15.529 -13.468 -17.234 9.160  0.027  -0.490 O4   A1BVU 32 
A1BVU H1   H1  H 0 1 N N N N N N 11.814 -10.982 -20.043 5.371  1.471  0.539  H1   A1BVU 33 
A1BVU H81  H2  H 0 1 N N N N N N 7.653  -17.265 -23.203 1.960  -3.165 1.505  H81  A1BVU 34 
A1BVU H82  H3  H 0 1 N N N N N N 7.834  -16.473 -21.601 0.697  -4.089 0.658  H82  A1BVU 35 
A1BVU H83  H4  H 0 1 N N N N N N 7.844  -15.482 -23.099 2.073  -3.420 -0.252 H83  A1BVU 36 
A1BVU H111 H5  H 0 0 N N N N N N 13.509 -16.141 -21.162 -0.292 1.348  -1.983 H111 A1BVU 37 
A1BVU H113 H6  H 0 0 N N N N N N 13.917 -15.920 -22.897 -0.389 2.116  -0.380 H113 A1BVU 38 
A1BVU H112 H7  H 0 0 N N N N N N 13.110 -14.597 -21.988 1.198  1.715  -1.080 H112 A1BVU 39 
A1BVU H14  H8  H 0 1 N N N N N N 16.961 -18.701 -27.492 -5.939 3.241  1.598  H14  A1BVU 40 
A1BVU H191 H9  H 0 0 N N N N N N 13.686 -12.326 -21.234 7.109  0.634  -1.826 H191 A1BVU 41 
A1BVU H192 H10 H 0 0 N N N N N N 14.171 -10.992 -20.133 6.158  2.134  -1.717 H192 A1BVU 42 
A1BVU H202 H11 H 0 0 N N N N N N 14.257 -13.989 -19.573 8.529  2.539  -1.117 H202 A1BVU 43 
A1BVU H201 H12 H 0 0 N N N N N N 15.646 -12.865 -19.766 7.461  2.815  0.280  H201 A1BVU 44 
A1BVU H21  H13 H 0 1 N N N N N N 14.819 -11.589 -17.778 9.455  1.495  0.933  H21  A1BVU 45 
A1BVU H221 H14 H 0 0 N N N N N N 12.824 -13.902 -17.649 8.248  -0.403 1.977  H221 A1BVU 46 
A1BVU H222 H15 H 0 0 N N N N N N 13.095 -12.707 -16.336 7.297  1.097  2.087  H222 A1BVU 47 
A1BVU H18  H16 H 0 1 N N N N N N 17.998 -21.598 -24.023 -8.512 -0.957 0.384  H18  A1BVU 48 
A1BVU H15  H17 H 0 1 N N N N N N 17.787 -20.666 -26.239 -7.990 2.065  0.913  H15  A1BVU 49 
A1BVU H13  H18 H 0 1 N N N N N N 15.118 -17.361 -26.539 -3.734 2.281  1.073  H13  A1BVU 50 
A1BVU H17  H19 H 0 1 N N N N N N 14.944 -19.910 -23.111 -5.642 -1.037 -0.834 H17  A1BVU 51 
A1BVU H2   H20 H 0 1 N N N N N N 14.008 -16.746 -24.172 -3.165 -0.471 -1.044 H2   A1BVU 52 
A1BVU H91  H21 H 0 1 N N N N N N 9.485  -18.357 -25.245 -2.043 -3.342 0.925  H91  A1BVU 53 
A1BVU H92  H22 H 0 1 N N N N N N 10.303 -19.556 -24.186 -0.812 -3.350 2.211  H92  A1BVU 54 
A1BVU H93  H23 H 0 1 N N N N N N 8.670  -18.944 -23.755 -2.124 -2.148 2.243  H93  A1BVU 55 
A1BVU H3   H24 H 0 1 N N N N N N 11.249 -13.721 -19.382 4.786  -0.208 -1.777 H3   A1BVU 56 
A1BVU H231 H25 H 0 0 N N N N N N 12.415 -10.880 -17.763 5.877  -0.808 1.377  H231 A1BVU 57 
A1BVU H232 H26 H 0 0 N N N N N N 11.153 -12.157 -17.829 6.945  -1.084 -0.020 H232 A1BVU 58 
A1BVU HO4  H27 H 0 1 N N N N N N 15.504 -13.276 -16.304 9.663  -0.672 -0.051 HO4  A1BVU 59 
# 
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 
A1BVU C1  N1   SING N N 1  
A1BVU C1  C19  SING N N 2  
A1BVU C23 C1   SING N N 3  
A1BVU N1  C2   SING N N 4  
A1BVU C2  C3   SING N N 5  
A1BVU O1  C2   DOUB N N 6  
A1BVU O2  C3   DOUB N N 7  
A1BVU C3  C4   SING N N 8  
A1BVU C4  N2   SING Y N 9  
A1BVU C4  C7   DOUB Y N 10 
A1BVU N2  C5   SING Y N 11 
A1BVU C8  N2   SING N N 12 
A1BVU C5  C6   DOUB Y N 13 
A1BVU C9  C5   SING N N 14 
A1BVU C7  C6   SING Y N 15 
A1BVU C6  C10  SING N N 16 
A1BVU C11 C7   SING N N 17 
A1BVU O3  C10  DOUB N N 18 
A1BVU C10 N3   SING N N 19 
A1BVU N3  C12  SING N N 20 
A1BVU C12 C13  DOUB Y N 21 
A1BVU C12 C17  SING Y N 22 
A1BVU C13 C14  SING Y N 23 
A1BVU C14 C15  DOUB Y N 24 
A1BVU C15 C16  SING Y N 25 
A1BVU C17 C16  DOUB Y N 26 
A1BVU C16 C18  SING N N 27 
A1BVU F1  C18  SING N N 28 
A1BVU C18 F2   SING N N 29 
A1BVU C19 C20  SING N N 30 
A1BVU C20 C21  SING N N 31 
A1BVU C21 C22  SING N N 32 
A1BVU O4  C21  SING N N 33 
A1BVU C22 C23  SING N N 34 
A1BVU C1  H1   SING N N 35 
A1BVU C8  H81  SING N N 36 
A1BVU C8  H82  SING N N 37 
A1BVU C8  H83  SING N N 38 
A1BVU C11 H111 SING N N 39 
A1BVU C11 H113 SING N N 40 
A1BVU C11 H112 SING N N 41 
A1BVU C14 H14  SING N N 42 
A1BVU C19 H191 SING N N 43 
A1BVU C19 H192 SING N N 44 
A1BVU C20 H202 SING N N 45 
A1BVU C20 H201 SING N N 46 
A1BVU C21 H21  SING N N 47 
A1BVU C22 H221 SING N N 48 
A1BVU C22 H222 SING N N 49 
A1BVU C18 H18  SING N N 50 
A1BVU C15 H15  SING N N 51 
A1BVU C13 H13  SING N N 52 
A1BVU C17 H17  SING N N 53 
A1BVU N3  H2   SING N N 54 
A1BVU C9  H91  SING N N 55 
A1BVU C9  H92  SING N N 56 
A1BVU C9  H93  SING N N 57 
A1BVU N1  H3   SING N N 58 
A1BVU C23 H231 SING N N 59 
A1BVU C23 H232 SING N N 60 
A1BVU O4  HO4  SING N N 61 
# 
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 
A1BVU SMILES           ACDLabs              14.52   "Cc1c(c(C)n(C)c1C(=O)C(=O)NC1CCC(O)CC1)C(=O)Nc1cc(ccc1)C(F)F"                                                                                                                          
A1BVU InChI            InChI                1.06    "InChI=1S/C23H27F2N3O4/c1-12-18(22(31)27-16-6-4-5-14(11-16)21(24)25)13(2)28(3)19(12)20(30)23(32)26-15-7-9-17(29)10-8-15/h4-6,11,15,17,21,29H,7-10H2,1-3H3,(H,26,32)(H,27,31)/t15-,17+" 
A1BVU InChIKey         InChI                1.06    ZUNIWKRJDDBEPY-WOVMCDHWSA-N                                                                                                                                                            
A1BVU SMILES_CANONICAL CACTVS               3.385   "Cn1c(C)c(c(C)c1C(=O)C(=O)N[C@@H]2CC[C@H](O)CC2)C(=O)Nc3cccc(c3)C(F)F"                                                                                                                 
A1BVU SMILES           CACTVS               3.385   "Cn1c(C)c(c(C)c1C(=O)C(=O)N[CH]2CC[CH](O)CC2)C(=O)Nc3cccc(c3)C(F)F"                                                                                                                    
A1BVU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(n(c1C(=O)C(=O)NC2CCC(CC2)O)C)C)C(=O)Nc3cccc(c3)C(F)F"                                                                                                                          
A1BVU SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(n(c1C(=O)C(=O)NC2CCC(CC2)O)C)C)C(=O)Nc3cccc(c3)C(F)F"                                                                                                                          
# 
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 
A1BVU "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-(difluoromethyl)phenyl]-5-[{[(1s,4s)-4-hydroxycyclohexyl]amino}(oxo)acetyl]-1,2,4-trimethyl-1H-pyrrole-3-carboxamide"               
A1BVU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-[bis(fluoranyl)methyl]phenyl]-1,2,4-trimethyl-5-[2-[(4-oxidanylcyclohexyl)amino]-2-oxidanylidene-ethanoyl]pyrrole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BVU "Create component" 2025-02-03 RCSB 
A1BVU "Initial release"  2025-07-02 RCSB 
# 
