data_A1IHJ
# 
_chem_comp.id                                    A1IHJ 
_chem_comp.name                                  "(1~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 Cl F3 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        457.831 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHJ 
_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        9G0U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IHJ C1  C1  C  0 1 Y N N N N N 24.456 -36.991 -15.121 3.126  0.451  1.691  C1  A1IHJ 1  
A1IHJ C2  C2  C  0 1 Y N N N N N 23.797 -36.140 -14.218 4.258  1.228  1.529  C2  A1IHJ 2  
A1IHJ C3  C3  C  0 1 Y N N N N N 22.741 -35.364 -14.713 4.848  1.344  0.282  C3  A1IHJ 3  
A1IHJ C11 C4  C  0 1 N N N N N N 23.995 -38.892 -18.102 1.566  -2.429 1.088  C11 A1IHJ 4  
A1IHJ C12 C5  C  0 1 N N N N N N 23.792 -40.225 -17.340 1.637  -3.247 -0.203 C12 A1IHJ 5  
A1IHJ C13 C6  C  0 1 N N N N N N 22.983 -41.214 -18.217 1.771  -4.732 0.141  C13 A1IHJ 6  
A1IHJ C14 C7  C  0 1 N N N N N N 25.132 -40.844 -16.844 0.360  -3.026 -1.017 C14 A1IHJ 7  
A1IHJ C16 C8  C  0 1 Y N N N N N 28.649 -36.980 -18.350 -2.279 0.592  0.331  C16 A1IHJ 8  
A1IHJ C17 C9  C  0 1 Y N N N N N 27.971 -36.237 -17.348 -1.132 1.359  0.067  C17 A1IHJ 9  
A1IHJ C19 C10 C  0 1 Y N N N N N 26.081 -37.651 -17.620 0.184  -0.444 0.607  C19 A1IHJ 10 
A1IHJ C20 C11 C  0 1 Y N N N N N 26.772 -38.398 -18.593 -0.961 -1.209 0.861  C20 A1IHJ 11 
A1IHJ C23 C12 C  0 1 N N N N N N 27.916 -34.652 -15.478 -0.043 3.364  -0.587 C23 A1IHJ 12 
A1IHJ C24 C13 C  0 1 N N S N N N 32.034 -37.298 -20.363 -6.110 0.689  -0.335 C24 A1IHJ 13 
A1IHJ C25 C14 C  0 1 N N N N N N 30.869 -37.318 -21.377 -6.014 1.058  1.147  C25 A1IHJ 14 
A1IHJ C26 C15 C  0 1 N N S N N N 30.608 -37.664 -19.895 -4.841 0.360  0.455  C26 A1IHJ 15 
A1IHJ C27 C16 C  0 1 N N N N N N 33.021 -38.443 -20.292 -7.013 -0.458 -0.710 C27 A1IHJ 16 
A1IHJ C28 C17 C  0 1 N N N N N N 29.986 -36.653 -18.966 -3.612 1.184  0.171  C28 A1IHJ 17 
A1IHJ C4  C18 C  0 1 Y N N N N N 22.416 -35.388 -16.057 4.306  0.681  -0.807 C4  A1IHJ 18 
A1IHJ C5  C19 C  0 1 Y N N N N N 23.081 -36.224 -16.965 3.174  -0.097 -0.651 C5  A1IHJ 19 
A1IHJ C6  C20 C  0 1 Y N N N N N 24.104 -37.053 -16.479 2.584  -0.220 0.599  C6  A1IHJ 20 
A1IHJ F7  F1  F  0 1 N N N N N N 21.976 -34.632 -13.937 5.954  2.105  0.126  F7  A1IHJ 21 
A1IHJ CL8 CL1 CL 0 0 N N N N N N 21.104 -34.361 -16.527 5.048  0.828  -2.369 CL8 A1IHJ 22 
A1IHJ F9  F2  F  0 1 N N N N N N 25.438 -37.743 -14.691 2.551  0.338  2.908  F9  A1IHJ 23 
A1IHJ N10 N1  N  0 1 N N N N N N 24.767 -37.880 -17.337 1.438  -1.008 0.760  N10 A1IHJ 24 
A1IHJ F15 F3  F  0 1 N N N N N N 23.077 -39.967 -16.220 2.745  -2.840 -0.953 F15 A1IHJ 25 
A1IHJ N18 N2  N  0 1 Y N N N N N 26.716 -36.614 -17.025 0.069  0.818  0.213  N18 A1IHJ 26 
A1IHJ N21 N3  N  0 1 Y N N N N N 28.013 -38.020 -18.943 -2.154 -0.678 0.723  N21 A1IHJ 27 
A1IHJ O22 O1  O  0 1 N N N N N N 28.522 -35.129 -16.689 -1.253 2.645  -0.336 O22 A1IHJ 28 
A1IHJ O29 O2  O  0 1 N N N N N N 30.511 -35.567 -18.844 -3.724 2.337  -0.190 O29 A1IHJ 29 
A1IHJ O30 O3  O  0 1 N N N N N N 34.195 -38.217 -20.063 -8.139 -0.227 -1.403 O30 A1IHJ 30 
A1IHJ O31 O4  O  0 1 N N N N N N 32.537 -39.682 -20.455 -6.723 -1.586 -0.387 O31 A1IHJ 31 
A1IHJ H1  H1  H  0 1 N N N N N N 24.094 -36.086 -13.181 4.682  1.746  2.377  H1  A1IHJ 32 
A1IHJ H2  H2  H  0 1 N N N N N N 24.533 -39.105 -19.038 0.703  -2.747 1.673  H2  A1IHJ 33 
A1IHJ H3  H3  H  0 1 N N N N N N 23.006 -38.471 -18.335 2.476  -2.587 1.668  H3  A1IHJ 34 
A1IHJ H4  H4  H  0 1 N N N N N N 22.842 -42.158 -17.671 0.908  -5.049 0.725  H4  A1IHJ 35 
A1IHJ H5  H5  H  0 1 N N N N N N 22.001 -40.777 -18.452 1.821  -5.315 -0.779 H5  A1IHJ 36 
A1IHJ H6  H6  H  0 1 N N N N N N 23.531 -41.409 -19.151 2.680  -4.890 0.721  H6  A1IHJ 37 
A1IHJ H7  H7  H  0 1 N N N N N N 25.670 -40.109 -16.228 0.264  -1.968 -1.262 H7  A1IHJ 38 
A1IHJ H8  H8  H  0 1 N N N N N N 24.921 -41.741 -16.244 0.410  -3.608 -1.937 H8  A1IHJ 39 
A1IHJ H9  H9  H  0 1 N N N N N N 25.751 -41.120 -17.710 -0.503 -3.343 -0.432 H9  A1IHJ 40 
A1IHJ H10 H10 H  0 1 N N N N N N 26.312 -39.261 -19.051 -0.863 -2.238 1.174  H10 A1IHJ 41 
A1IHJ H11 H11 H  0 1 N N N N N N 28.478 -33.783 -15.104 0.555  3.397  0.324  H11 A1IHJ 42 
A1IHJ H12 H12 H  0 1 N N N N N N 26.876 -34.357 -15.680 0.521  2.862  -1.373 H12 A1IHJ 43 
A1IHJ H13 H13 H  0 1 N N N N N N 27.930 -35.451 -14.722 -0.282 4.379  -0.902 H13 A1IHJ 44 
A1IHJ H14 H14 H  0 1 N N N N N N 32.403 -36.305 -20.066 -6.055 1.501  -1.060 H14 A1IHJ 45 
A1IHJ H15 H15 H  0 1 N N N N N N 30.489 -36.375 -21.797 -5.897 2.112  1.397  H15 A1IHJ 46 
A1IHJ H16 H16 H  0 1 N N N N N N 30.820 -38.106 -22.143 -6.605 0.470  1.851  H16 A1IHJ 47 
A1IHJ H17 H17 H  0 1 N N N N N N 30.429 -38.725 -19.668 -4.660 -0.685 0.704  H17 A1IHJ 48 
A1IHJ H18 H18 H  0 1 N N N N N N 22.813 -36.230 -18.011 2.754  -0.617 -1.500 H18 A1IHJ 49 
A1IHJ H19 H19 H  0 1 N N N N N N 34.674 -39.036 -20.024 -8.686 -0.994 -1.620 H19 A1IHJ 50 
# 
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 
A1IHJ C25 C24 SING N N 1  
A1IHJ C25 C26 SING N N 2  
A1IHJ O31 C27 DOUB N N 3  
A1IHJ C24 C27 SING N N 4  
A1IHJ C24 C26 SING N N 5  
A1IHJ C27 O30 SING N N 6  
A1IHJ C26 C28 SING N N 7  
A1IHJ C28 O29 DOUB N N 8  
A1IHJ C28 C16 SING N N 9  
A1IHJ N21 C20 DOUB Y N 10 
A1IHJ N21 C16 SING Y N 11 
A1IHJ C20 C19 SING Y N 12 
A1IHJ C16 C17 DOUB Y N 13 
A1IHJ C13 C12 SING N N 14 
A1IHJ C11 C12 SING N N 15 
A1IHJ C11 N10 SING N N 16 
A1IHJ C19 N10 SING N N 17 
A1IHJ C19 N18 DOUB Y N 18 
A1IHJ C17 N18 SING Y N 19 
A1IHJ C17 O22 SING N N 20 
A1IHJ C12 C14 SING N N 21 
A1IHJ C12 F15 SING N N 22 
A1IHJ N10 C6  SING N N 23 
A1IHJ C5  C6  DOUB Y N 24 
A1IHJ C5  C4  SING Y N 25 
A1IHJ O22 C23 SING N N 26 
A1IHJ CL8 C4  SING N N 27 
A1IHJ C6  C1  SING Y N 28 
A1IHJ C4  C3  DOUB Y N 29 
A1IHJ C1  F9  SING N N 30 
A1IHJ C1  C2  DOUB Y N 31 
A1IHJ C3  C2  SING Y N 32 
A1IHJ C3  F7  SING N N 33 
A1IHJ C2  H1  SING N N 34 
A1IHJ C11 H2  SING N N 35 
A1IHJ C11 H3  SING N N 36 
A1IHJ C13 H4  SING N N 37 
A1IHJ C13 H5  SING N N 38 
A1IHJ C13 H6  SING N N 39 
A1IHJ C14 H7  SING N N 40 
A1IHJ C14 H8  SING N N 41 
A1IHJ C14 H9  SING N N 42 
A1IHJ C20 H10 SING N N 43 
A1IHJ C23 H11 SING N N 44 
A1IHJ C23 H12 SING N N 45 
A1IHJ C23 H13 SING N N 46 
A1IHJ C24 H14 SING N N 47 
A1IHJ C25 H15 SING N N 48 
A1IHJ C25 H16 SING N N 49 
A1IHJ C26 H17 SING N N 50 
A1IHJ C5  H18 SING N N 51 
A1IHJ O30 H19 SING N N 52 
# 
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 
A1IHJ InChI            InChI                1.06  "InChI=1S/C20H19ClF3N3O4/c1-20(2,24)8-27(14-5-11(21)12(22)6-13(14)23)15-7-25-16(18(26-15)31-3)17(28)9-4-10(9)19(29)30/h5-7,9-10H,4,8H2,1-3H3,(H,29,30)/t9-,10-/m0/s1" 
A1IHJ InChIKey         InChI                1.06  RVMWIVNHZMXEHS-UWVGGRQHSA-N                                                                                                                                           
A1IHJ SMILES_CANONICAL CACTVS               3.385 "COc1nc(cnc1C(=O)[C@H]2C[C@@H]2C(O)=O)N(CC(C)(C)F)c3cc(Cl)c(F)cc3F"                                                                                                   
A1IHJ SMILES           CACTVS               3.385 "COc1nc(cnc1C(=O)[CH]2C[CH]2C(O)=O)N(CC(C)(C)F)c3cc(Cl)c(F)cc3F"                                                                                                      
A1IHJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)[C@H]3C[C@@H]3C(=O)O)F"                                                                                                 
A1IHJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)C3CC3C(=O)O)F"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IHJ 
_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~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-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 
A1IHJ "Create component" 2024-07-09 PDBE 
A1IHJ "Initial release"  2025-02-26 RCSB 
# 
