data_A1CH6
# 
_chem_comp.id                                    A1CH6 
_chem_comp.name                                  "(5M)-5-{2-[(1S)-2-(3,5-difluorophenyl)-1-{2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamido}ethyl]pyridin-3-yl}-2-fluorobenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H21 F8 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-09 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        635.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CH6 
_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        9PGU 
_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 
A1CH6 C10 C1  C 0 1 Y N N N N N 8.548  25.012 21.461 -0.568 -2.583 -1.971 C10 A1CH6 1  
A1CH6 C13 C2  C 0 1 Y N N N N N 3.834  24.958 21.406 -4.214 -0.195 -0.014 C13 A1CH6 2  
A1CH6 C15 C3  C 0 1 Y N N N N N 3.634  25.285 18.984 -4.429 1.915  -1.156 C15 A1CH6 3  
A1CH6 C17 C4  C 0 1 Y N N N N N 4.817  23.358 19.885 -3.754 -0.054 -2.372 C17 A1CH6 4  
A1CH6 C20 C5  C 0 1 Y N N N N N 2.066  25.583 24.683 -5.504 -1.817 3.120  C20 A1CH6 5  
A1CH6 C21 C6  C 0 1 Y N N N N N 2.321  25.158 23.382 -5.481 -1.051 1.967  C21 A1CH6 6  
A1CH6 C22 C7  C 0 1 N N N N N N 3.111  26.124 17.838 -4.742 3.358  -1.133 C22 A1CH6 7  
A1CH6 C24 C8  C 0 1 Y N N N N N 8.331  31.852 20.583 3.853  1.618  0.554  C24 A1CH6 8  
A1CH6 C26 C9  C 0 1 N N N N N N 9.375  29.788 21.241 2.092  2.792  1.589  C26 A1CH6 9  
A1CH6 C28 C10 C 0 1 N N S N N N 9.500  31.735 19.631 4.113  3.078  0.274  C28 A1CH6 10 
A1CH6 C01 C11 C 0 1 Y N N N N N 3.563  25.415 22.792 -4.295 -1.000 1.230  C01 A1CH6 11 
A1CH6 C02 C12 C 0 1 Y N N N N N 4.523  26.105 23.560 -3.189 -1.717 1.681  C02 A1CH6 12 
A1CH6 C03 C13 C 0 1 N N S N N N 5.921  26.439 23.004 -1.901 -1.674 0.900  C03 A1CH6 13 
A1CH6 C04 C14 C 0 1 N N N N N N 6.965  25.372 23.398 -1.663 -3.031 0.235  C04 A1CH6 14 
A1CH6 C05 C15 C 0 1 Y N N N N N 8.294  25.611 22.698 -0.441 -2.951 -0.645 C05 A1CH6 15 
A1CH6 C06 C16 C 0 1 Y N N N N N 9.262  26.435 23.279 0.805  -3.247 -0.125 C06 A1CH6 16 
A1CH6 C07 C17 C 0 1 Y N N N N N 10.476 26.652 22.631 1.928  -3.174 -0.932 C07 A1CH6 17 
A1CH6 C08 C18 C 0 1 Y N N N N N 10.729 26.050 21.397 1.802  -2.805 -2.260 C08 A1CH6 18 
A1CH6 C09 C19 C 0 1 Y N N N N N 9.763  25.229 20.813 0.553  -2.516 -2.781 C09 A1CH6 19 
A1CH6 C11 C20 C 0 1 N N N N N N 5.967  28.928 22.844 0.331  -0.796 1.329  C11 A1CH6 20 
A1CH6 C12 C21 C 0 1 N N N N N N 6.688  30.186 23.341 1.474  -0.486 2.261  C12 A1CH6 21 
A1CH6 C14 C22 C 0 1 Y N N N N N 3.383  25.694 20.303 -4.511 1.162  0.016  C14 A1CH6 22 
A1CH6 C16 C23 C 0 1 Y N N N N N 4.363  24.094 18.791 -4.048 1.298  -2.352 C16 A1CH6 23 
A1CH6 C18 C24 C 0 1 Y N N N N N 4.556  23.784 21.183 -3.836 -0.800 -1.214 C18 A1CH6 24 
A1CH6 C19 C25 C 0 1 Y N N N N N 3.067  26.262 25.372 -4.362 -2.496 3.505  C19 A1CH6 25 
A1CH6 C23 C26 C 0 1 Y N N N N N 8.280  30.796 21.447 2.734  1.460  1.287  C23 A1CH6 26 
A1CH6 C25 C27 C 0 1 Y N N N N N 7.247  32.673 20.926 4.393  0.344  0.311  C25 A1CH6 27 
A1CH6 C27 C28 C 0 1 N N R N N N 10.121 30.415 20.039 2.967  3.866  0.927  C27 A1CH6 28 
A1CH6 C29 C29 C 0 1 N N N N N N 6.804  33.979 20.308 5.651  0.052  -0.466 C29 A1CH6 29 
A1CH6 C30 C30 C 0 1 N N N N N N 10.850 31.721 20.318 3.121  3.854  -0.595 C30 A1CH6 30 
A1CH6 F01 F1  F 0 1 N N N N N N 9.999  24.640 19.619 0.428  -2.156 -4.078 F01 A1CH6 31 
A1CH6 F02 F2  F 0 1 N N N N N N 11.405 27.448 23.201 3.145  -3.462 -0.423 F02 A1CH6 32 
A1CH6 F03 F3  F 0 1 N N N N N N 4.656  23.614 17.564 -3.967 2.023  -3.490 F03 A1CH6 33 
A1CH6 F04 F4  F 0 1 N N N N N N 10.136 29.648 22.324 0.800  2.829  1.052  F04 A1CH6 34 
A1CH6 F05 F5  F 0 1 N N N N N N 8.874  28.589 20.941 2.041  3.000  2.972  F05 A1CH6 35 
A1CH6 F06 F6  F 0 1 N N N N N N 7.237  34.080 19.051 6.747  0.049  0.403  F06 A1CH6 36 
A1CH6 F07 F7  F 0 1 N N N N N N 5.474  34.058 20.294 5.539  -1.201 -1.079 F07 A1CH6 37 
A1CH6 F08 F8  F 0 1 N N N N N N 7.271  35.026 20.989 5.834  1.035  -1.444 F08 A1CH6 38 
A1CH6 N01 N1  N 0 1 N N N N N N 6.432  27.773 23.338 -0.790 -1.372 1.806  N01 A1CH6 39 
A1CH6 N02 N2  N 0 1 Y N N N N N 7.196  31.012 22.252 2.566  0.133  1.505  N02 A1CH6 40 
A1CH6 N03 N3  N 0 1 Y N N N N N 4.281  26.527 24.832 -3.259 -2.432 2.786  N03 A1CH6 41 
A1CH6 N04 N4  N 0 1 N N N N N N 3.043  25.560 16.627 -5.109 3.950  0.021  N04 A1CH6 42 
A1CH6 N05 N5  N 0 1 Y N N N N N 6.566  32.154 21.931 3.618  -0.543 0.876  N05 A1CH6 43 
A1CH6 O01 O1  O 0 1 N N N N N N 5.036  28.996 22.041 0.420  -0.527 0.149  O01 A1CH6 44 
A1CH6 O02 O2  O 0 1 N N N N N N 2.748  27.285 18.019 -4.670 4.012  -2.155 O02 A1CH6 45 
A1CH6 H09 H1  H 0 1 N N N N N N 7.801  24.379 21.006 -1.542 -2.353 -2.376 H09 A1CH6 46 
A1CH6 H13 H2  H 0 1 N N N N N N 5.377  22.449 19.723 -3.460 -0.528 -3.297 H13 A1CH6 47 
A1CH6 H16 H3  H 0 1 N N N N N N 1.111  25.390 25.148 -6.403 -1.879 3.716  H16 A1CH6 48 
A1CH6 H17 H4  H 0 1 N N N N N N 1.559  24.630 22.828 -6.357 -0.508 1.646  H17 A1CH6 49 
A1CH6 H01 H5  H 0 1 N N N N N N 9.403  32.015 18.572 5.146  3.420  0.330  H01 A1CH6 50 
A1CH6 H03 H6  H 0 1 N N N N N N 5.834  26.392 21.908 -1.966 -0.900 0.135  H03 A1CH6 51 
A1CH6 H04 H7  H 0 1 N N N N N N 7.122  25.409 24.486 -1.509 -3.790 1.002  H04 A1CH6 52 
A1CH6 H05 H8  H 0 1 N N N N N N 6.586  24.379 23.116 -2.529 -3.296 -0.370 H05 A1CH6 53 
A1CH6 H07 H9  H 0 1 N N N N N N 9.068  26.904 24.232 0.902  -3.535 0.912  H07 A1CH6 54 
A1CH6 H08 H10 H 0 1 N N N N N N 11.670 26.219 20.895 2.677  -2.748 -2.890 H08 A1CH6 55 
A1CH6 H10 H11 H 0 1 N N N N N N 5.982  30.784 23.936 1.134  0.201  3.036  H10 A1CH6 56 
A1CH6 H11 H12 H 0 1 N N N N N N 7.534  29.880 23.974 1.827  -1.408 2.722  H11 A1CH6 57 
A1CH6 H12 H13 H 0 1 N N N N N N 2.825  26.603 20.472 -4.805 1.633  0.942  H12 A1CH6 58 
A1CH6 H14 H14 H 0 1 N N N N N N 4.913  23.205 22.021 -3.606 -1.855 -1.235 H14 A1CH6 59 
A1CH6 H15 H15 H 0 1 N N N N N N 2.867  26.592 26.381 -4.377 -3.094 4.404  H15 A1CH6 60 
A1CH6 H02 H16 H 0 1 N N N N N N 10.511 29.745 19.259 3.150  4.783  1.487  H02 A1CH6 61 
A1CH6 H20 H17 H 0 1 N N N N N N 10.946 32.088 21.350 3.478  4.767  -1.072 H20 A1CH6 62 
A1CH6 H21 H18 H 0 1 N N N N N N 11.758 31.976 19.752 2.397  3.276  -1.169 H21 A1CH6 63 
A1CH6 H06 H19 H 0 1 N N N N N N 7.190  27.824 23.988 -0.861 -1.587 2.749  H06 A1CH6 64 
A1CH6 H18 H20 H 0 1 N N N N N N 2.693  26.084 15.851 -5.167 3.428  0.837  H18 A1CH6 65 
A1CH6 H19 H21 H 0 1 N N N N N N 3.343  24.615 16.498 -5.315 4.898  0.036  H19 A1CH6 66 
# 
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 
A1CH6 C01 C02 DOUB Y N 1  
A1CH6 C01 C13 SING N N 2  
A1CH6 C01 C21 SING Y N 3  
A1CH6 C02 C03 SING N N 4  
A1CH6 C02 N03 SING Y N 5  
A1CH6 C03 C04 SING N N 6  
A1CH6 C03 N01 SING N N 7  
A1CH6 C04 C05 SING N N 8  
A1CH6 N01 C11 SING N N 9  
A1CH6 C05 C06 DOUB Y N 10 
A1CH6 C05 C10 SING Y N 11 
A1CH6 C06 C07 SING Y N 12 
A1CH6 C07 C08 DOUB Y N 13 
A1CH6 C07 F02 SING N N 14 
A1CH6 C08 C09 SING Y N 15 
A1CH6 C09 C10 DOUB Y N 16 
A1CH6 C09 F01 SING N N 17 
A1CH6 C11 C12 SING N N 18 
A1CH6 C11 O01 DOUB N N 19 
A1CH6 C12 N02 SING N N 20 
A1CH6 N02 C23 SING Y N 21 
A1CH6 N02 N05 SING Y N 22 
A1CH6 C13 C14 DOUB Y N 23 
A1CH6 C13 C18 SING Y N 24 
A1CH6 C14 C15 SING Y N 25 
A1CH6 C15 C16 DOUB Y N 26 
A1CH6 C15 C22 SING N N 27 
A1CH6 C16 C17 SING Y N 28 
A1CH6 C16 F03 SING N N 29 
A1CH6 C17 C18 DOUB Y N 30 
A1CH6 N03 C19 DOUB Y N 31 
A1CH6 C19 C20 SING Y N 32 
A1CH6 C20 C21 DOUB Y N 33 
A1CH6 C22 O02 DOUB N N 34 
A1CH6 C22 N04 SING N N 35 
A1CH6 C23 C24 DOUB Y N 36 
A1CH6 C23 C26 SING N N 37 
A1CH6 C24 C25 SING Y N 38 
A1CH6 C24 C28 SING N N 39 
A1CH6 C25 N05 DOUB Y N 40 
A1CH6 C25 C29 SING N N 41 
A1CH6 C26 C27 SING N N 42 
A1CH6 C26 F04 SING N N 43 
A1CH6 C26 F05 SING N N 44 
A1CH6 C27 C28 SING N N 45 
A1CH6 C27 C30 SING N N 46 
A1CH6 C28 C30 SING N N 47 
A1CH6 C29 F06 SING N N 48 
A1CH6 C29 F07 SING N N 49 
A1CH6 C29 F08 SING N N 50 
A1CH6 C10 H09 SING N N 51 
A1CH6 C17 H13 SING N N 52 
A1CH6 C20 H16 SING N N 53 
A1CH6 C21 H17 SING N N 54 
A1CH6 C28 H01 SING N N 55 
A1CH6 C03 H03 SING N N 56 
A1CH6 C04 H04 SING N N 57 
A1CH6 C04 H05 SING N N 58 
A1CH6 C06 H07 SING N N 59 
A1CH6 C08 H08 SING N N 60 
A1CH6 C12 H10 SING N N 61 
A1CH6 C12 H11 SING N N 62 
A1CH6 C14 H12 SING N N 63 
A1CH6 C18 H14 SING N N 64 
A1CH6 C19 H15 SING N N 65 
A1CH6 C27 H02 SING N N 66 
A1CH6 C30 H20 SING N N 67 
A1CH6 C30 H21 SING N N 68 
A1CH6 N01 H06 SING N N 69 
A1CH6 N04 H18 SING N N 70 
A1CH6 N04 H19 SING N N 71 
# 
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 
A1CH6 SMILES           ACDLabs              14.52   "NC(=O)c1cc(ccc1F)c1cccnc1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2c1C(F)(F)C1CC12)C(F)(F)F"                                                                                                                                                           
A1CH6 InChI            InChI                1.06    "InChI=1S/C30H21F8N5O2/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-40-25)14-3-4-21(33)19(9-14)28(39)45)41-23(44)12-43-27-24(26(42-43)30(36,37)38)18-11-20(18)29(27,34)35/h1-7,9-10,18,20,22H,8,11-12H2,(H2,39,45)(H,41,44)/t18-,20+,22-/m0/s1" 
A1CH6 InChIKey         InChI                1.06    OSOVZKZMIGRTGM-DWLFOUALSA-N                                                                                                                                                                                                                   
A1CH6 SMILES_CANONICAL CACTVS               3.385   "NC(=O)c1cc(ccc1F)c2cccnc2[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn4nc(c5[C@H]6C[C@H]6C(F)(F)c45)C(F)(F)F"                                                                                                                                               
A1CH6 SMILES           CACTVS               3.385   "NC(=O)c1cc(ccc1F)c2cccnc2[CH](Cc3cc(F)cc(F)c3)NC(=O)Cn4nc(c5[CH]6C[CH]6C(F)(F)c45)C(F)(F)F"                                                                                                                                                  
A1CH6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c(c6)C(=O)N)F"                                                                                                                                         
A1CH6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c(c6)C(=O)N)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 
A1CH6 "SYSTEMATIC NAME" ACDLabs              14.52   "(5M)-5-{2-[(1S)-2-(3,5-difluorophenyl)-1-{2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamido}ethyl]pyridin-3-yl}-2-fluorobenzamide"        
A1CH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[2-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[2-[(2~{S},4~{R})-5,5-bis(fluoranyl)-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]ethanoylamino]ethyl]pyridin-3-yl]-2-fluoranyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CH6 "Create component" 2025-07-09 RCSB 
A1CH6 "Initial release"  2025-10-08 RCSB 
# 
