data_A1ASJ
# 
_chem_comp.id                                    A1ASJ 
_chem_comp.name                                  "(1R,2S,5S)-N-[(1R)-1-(5-chloropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 Cl F3 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-16 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        515.956 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ASJ 
_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        9BTT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ASJ N1  N1  N  0 1 Y N N N N N -14.197 -15.293 -14.581 -6.313 -0.091 -1.984 N1  A1ASJ 1  
A1ASJ N3  N2  N  0 1 N N N N N N -13.786 -10.716 -16.889 -3.859 -2.607 1.627  N3  A1ASJ 2  
A1ASJ C4  C1  C  0 1 Y N N N N N -14.437 -14.972 -17.316 -5.665 1.331  0.260  C4  A1ASJ 3  
A1ASJ C5  C2  C  0 1 Y N N N N N -13.612 -14.111 -16.597 -4.982 0.169  -0.067 C5  A1ASJ 4  
A1ASJ C6  C3  C  0 1 N N S N N N -12.798 -13.015 -17.277 -3.866 -0.333 0.813  C6  A1ASJ 5  
A1ASJ C7  C4  C  0 1 N N N N N N -12.920 -11.633 -16.607 -4.381 -1.441 1.694  C7  A1ASJ 6  
A1ASJ C8  C5  C  0 1 N N N N N N -10.395 -13.264 -18.016 -1.516 -0.869 0.457  C8  A1ASJ 7  
A1ASJ C10 C6  C  0 1 N N R N N N -7.868  -13.228 -17.672 -0.380 -2.935 -0.390 C10 A1ASJ 8  
A1ASJ C13 C7  C  0 1 N N N N N N -6.486  -13.839 -17.469 0.924  -3.648 -0.756 C13 A1ASJ 9  
A1ASJ C15 C8  C  0 1 N N N N N N -5.608  -12.831 -16.770 0.832  -5.116 -1.176 C15 A1ASJ 10 
A1ASJ C17 C9  C  0 1 N N S N N N -9.272  -17.631 -18.859 2.983  0.307  0.539  C17 A1ASJ 11 
A1ASJ C20 C10 C  0 1 N N N N N N -11.583 -18.824 -18.525 1.695  0.626  2.656  C20 A1ASJ 12 
A1ASJ C21 C11 C  0 1 N N N N N N -11.330 -17.147 -20.281 3.961  1.647  2.407  C21 A1ASJ 13 
A1ASJ C22 C12 C  0 1 N N N N N N -7.369  -18.965 -17.734 5.286  0.807  -0.083 C22 A1ASJ 14 
A1ASJ C1  C13 C  0 1 Y N N N N N -13.512 -14.327 -15.231 -5.337 -0.522 -1.209 C1  A1ASJ 15 
A1ASJ C11 C14 C  0 1 N N S N N N -7.078  -13.709 -18.868 0.634  -3.315 0.709  C11 A1ASJ 16 
A1ASJ C12 C15 C  0 1 N N N N N N -7.894  -14.840 -19.490 1.143  -1.967 1.265  C12 A1ASJ 17 
A1ASJ C14 C16 C  0 1 N N N N N N -6.102  -15.210 -16.951 2.002  -2.825 -1.465 C14 A1ASJ 18 
A1ASJ C16 C17 C  0 1 N N N N N N -9.486  -16.324 -18.082 1.722  0.006  -0.229 C16 A1ASJ 19 
A1ASJ C18 C18 C  0 1 N N N N N N -10.563 -18.242 -19.523 2.668  1.283  1.675  C18 A1ASJ 20 
A1ASJ C19 C19 C  0 1 N N N N N N -10.217 -19.354 -20.523 2.034  2.550  1.098  C19 A1ASJ 21 
A1ASJ C2  C20 C  0 1 Y N N N N N -15.003 -16.090 -15.284 -6.985 1.009  -1.705 C2  A1ASJ 22 
A1ASJ C23 C21 C  0 1 N N N N N N -6.308  -18.717 -18.822 6.302  1.425  -1.008 C23 A1ASJ 23 
A1ASJ C3  C22 C  0 1 Y N N N N N -15.143 -15.961 -16.648 -6.686 1.754  -0.579 C3  A1ASJ 24 
A1ASJ C9  C23 C  0 1 N N S N N N -9.147  -14.028 -17.568 -0.394 -1.392 -0.403 C9  A1ASJ 25 
A1ASJ F1  F1  F  0 1 N N N N N N -5.170  -19.364 -18.541 7.588  1.189  -0.512 F1  A1ASJ 26 
A1ASJ F2  F2  F  0 1 N N N N N N -5.971  -17.439 -18.970 6.180  0.856  -2.280 F2  A1ASJ 27 
A1ASJ F3  F3  F  0 1 N N N N N N -6.756  -19.129 -20.005 6.079  2.803  -1.091 F3  A1ASJ 28 
A1ASJ N2  N3  N  0 1 N N N N N N -11.426 -13.515 -17.210 -2.775 -0.840 -0.023 N2  A1ASJ 29 
A1ASJ N4  N4  N  0 1 N N N N N N -8.861  -15.175 -18.421 0.917  -1.001 0.165  N4  A1ASJ 30 
A1ASJ N5  N5  N  0 1 N N N N N N -8.623  -18.474 -17.850 3.971  0.908  -0.361 N5  A1ASJ 31 
A1ASJ O1  O1  O  0 1 N N N N N N -10.407 -12.517 -19.002 -1.286 -0.475 1.581  O1  A1ASJ 32 
A1ASJ O2  O2  O  0 1 N N N N N N -10.242 -16.303 -17.101 1.431  0.670  -1.201 O2  A1ASJ 33 
A1ASJ O3  O3  O  0 1 N N N N N N -7.026  -19.650 -16.776 5.651  0.218  0.913  O3  A1ASJ 34 
A1ASJ CL1 CL1 CL 0 0 N N N N N N -16.199 -17.038 -17.512 -7.576 3.200  -0.219 CL1 A1ASJ 35 
A1ASJ H7  H1  H  0 1 N N N N N N -14.405 -10.998 -17.622 -3.132 -2.778 1.008  H7  A1ASJ 36 
A1ASJ H3  H2  H  0 1 N N N N N N -14.526 -14.870 -18.387 -5.409 1.892  1.147  H3  A1ASJ 37 
A1ASJ H4  H3  H  0 1 N N N N N N -13.115 -12.931 -18.327 -3.498 0.484  1.435  H4  A1ASJ 38 
A1ASJ H6  H4  H  0 1 N N N N N N -12.211 -11.408 -15.824 -5.192 -1.252 2.383  H6  A1ASJ 39 
A1ASJ H9  H5  H  0 1 N N N N N N -7.950  -12.140 -17.536 -1.328 -3.460 -0.503 H9  A1ASJ 40 
A1ASJ H17 H6  H  0 1 N N N N N N -4.607  -13.260 -16.617 0.199  -5.201 -2.059 H17 A1ASJ 41 
A1ASJ H18 H7  H  0 1 N N N N N N -5.528  -11.924 -17.387 1.829  -5.491 -1.406 H18 A1ASJ 42 
A1ASJ H16 H8  H  0 1 N N N N N N -6.049  -12.574 -15.796 0.402  -5.700 -0.363 H16 A1ASJ 43 
A1ASJ H19 H9  H  0 1 N N N N N N -8.552  -17.429 -19.666 3.385  -0.617 0.954  H19 A1ASJ 44 
A1ASJ H25 H10 H  0 1 N N N N N N -12.447 -19.226 -19.075 2.118  -0.313 3.014  H25 A1ASJ 45 
A1ASJ H26 H11 H  0 1 N N N N N N -11.110 -19.631 -17.946 1.525  1.293  3.501  H26 A1ASJ 46 
A1ASJ H24 H12 H  0 1 N N N N N N -11.920 -18.031 -17.841 0.748  0.429  2.152  H24 A1ASJ 47 
A1ASJ H28 H13 H  0 1 N N N N N N -12.230 -17.581 -20.742 4.655  2.115  1.708  H28 A1ASJ 48 
A1ASJ H27 H14 H  0 1 N N N N N N -11.624 -16.353 -19.579 3.737  2.342  3.216  H27 A1ASJ 49 
A1ASJ H29 H15 H  0 1 N N N N N N -10.685 -16.723 -21.065 4.413  0.744  2.818  H29 A1ASJ 50 
A1ASJ H1  H16 H  0 1 N N N N N N -12.853 -13.691 -14.658 -4.809 -1.427 -1.471 H1  A1ASJ 51 
A1ASJ H10 H17 H  0 1 N N N N N N -6.646  -12.955 -19.543 0.434  -4.113 1.424  H10 A1ASJ 52 
A1ASJ H11 H18 H  0 1 N N N N N N -8.411  -14.501 -20.400 0.572  -1.680 2.147  H11 A1ASJ 53 
A1ASJ H12 H19 H  0 1 N N N N N N -7.256  -15.703 -19.731 2.205  -2.031 1.503  H12 A1ASJ 54 
A1ASJ H15 H20 H  0 1 N N N N N N -5.006  -15.305 -16.940 2.297  -1.989 -0.831 H15 A1ASJ 55 
A1ASJ H13 H21 H  0 1 N N N N N N -6.491  -15.338 -15.930 2.869  -3.455 -1.662 H13 A1ASJ 56 
A1ASJ H14 H22 H  0 1 N N N N N N -6.530  -15.983 -17.607 1.607  -2.444 -2.407 H14 A1ASJ 57 
A1ASJ H21 H23 H  0 1 N N N N N N -11.143 -19.753 -20.963 1.113  2.290  0.577  H21 A1ASJ 58 
A1ASJ H22 H24 H  0 1 N N N N N N -9.579  -18.945 -21.320 1.809  3.244  1.908  H22 A1ASJ 59 
A1ASJ H23 H25 H  0 1 N N N N N N -9.681  -20.161 -20.002 2.727  3.017  0.400  H23 A1ASJ 60 
A1ASJ H2  H26 H  0 1 N N N N N N -15.561 -16.858 -14.769 -7.778 1.331  -2.363 H2  A1ASJ 61 
A1ASJ H8  H27 H  0 1 N N N N N N -9.284  -14.358 -16.528 -0.494 -1.021 -1.423 H8  A1ASJ 62 
A1ASJ H5  H28 H  0 1 N N N N N N -11.233 -14.135 -16.449 -2.959 -1.155 -0.921 H5  A1ASJ 63 
A1ASJ H20 H29 H  0 1 N N N N N N -9.228  -18.738 -17.099 3.678  1.379  -1.157 H20 A1ASJ 64 
# 
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 
A1ASJ C1  N1  DOUB Y N 1  
A1ASJ C1  C5  SING Y N 2  
A1ASJ N1  C2  SING Y N 3  
A1ASJ C2  C3  DOUB Y N 4  
A1ASJ C3  C4  SING Y N 5  
A1ASJ C3  CL1 SING N N 6  
A1ASJ C4  C5  DOUB Y N 7  
A1ASJ C5  C6  SING N N 8  
A1ASJ C6  N2  SING N N 9  
A1ASJ C6  C7  SING N N 10 
A1ASJ N2  C8  SING N N 11 
A1ASJ C7  N3  DOUB N N 12 
A1ASJ C8  C9  SING N N 13 
A1ASJ C8  O1  DOUB N N 14 
A1ASJ C9  C10 SING N N 15 
A1ASJ C9  N4  SING N N 16 
A1ASJ C10 C11 SING N N 17 
A1ASJ C10 C13 SING N N 18 
A1ASJ C11 C12 SING N N 19 
A1ASJ C11 C13 SING N N 20 
A1ASJ C12 N4  SING N N 21 
A1ASJ N4  C16 SING N N 22 
A1ASJ C13 C14 SING N N 23 
A1ASJ C13 C15 SING N N 24 
A1ASJ C16 O2  DOUB N N 25 
A1ASJ C16 C17 SING N N 26 
A1ASJ C17 C18 SING N N 27 
A1ASJ C17 N5  SING N N 28 
A1ASJ C18 C19 SING N N 29 
A1ASJ C18 C20 SING N N 30 
A1ASJ C18 C21 SING N N 31 
A1ASJ N5  C22 SING N N 32 
A1ASJ C22 O3  DOUB N N 33 
A1ASJ C22 C23 SING N N 34 
A1ASJ C23 F1  SING N N 35 
A1ASJ C23 F2  SING N N 36 
A1ASJ C23 F3  SING N N 37 
A1ASJ N3  H7  SING N N 38 
A1ASJ C4  H3  SING N N 39 
A1ASJ C6  H4  SING N N 40 
A1ASJ C7  H6  SING N N 41 
A1ASJ C10 H9  SING N N 42 
A1ASJ C15 H17 SING N N 43 
A1ASJ C15 H18 SING N N 44 
A1ASJ C15 H16 SING N N 45 
A1ASJ C17 H19 SING N N 46 
A1ASJ C20 H25 SING N N 47 
A1ASJ C20 H26 SING N N 48 
A1ASJ C20 H24 SING N N 49 
A1ASJ C21 H28 SING N N 50 
A1ASJ C21 H27 SING N N 51 
A1ASJ C21 H29 SING N N 52 
A1ASJ C1  H1  SING N N 53 
A1ASJ C11 H10 SING N N 54 
A1ASJ C12 H11 SING N N 55 
A1ASJ C12 H12 SING N N 56 
A1ASJ C14 H15 SING N N 57 
A1ASJ C14 H13 SING N N 58 
A1ASJ C14 H14 SING N N 59 
A1ASJ C19 H21 SING N N 60 
A1ASJ C19 H22 SING N N 61 
A1ASJ C19 H23 SING N N 62 
A1ASJ C2  H2  SING N N 63 
A1ASJ C9  H8  SING N N 64 
A1ASJ N2  H5  SING N N 65 
A1ASJ N5  H20 SING N N 66 
# 
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 
A1ASJ SMILES           ACDLabs              12.01 "CC1(C)C2C(C(=O)NC(C=N)c3cc(Cl)cnc3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C"                                                                                                                                         
A1ASJ InChI            InChI                1.06  "InChI=1S/C23H29ClF3N5O3/c1-21(2,3)17(31-20(35)23(25,26)27)19(34)32-10-13-15(22(13,4)5)16(32)18(33)30-14(7-28)11-6-12(24)9-29-8-11/h6-9,13-17,28H,10H2,1-5H3,(H,30,33)(H,31,35)/b28-7+/t13-,14-,15-,16-,17+/m0/s1" 
A1ASJ InChIKey         InChI                1.06  SJPWKKFKNRSNEV-CWJTTXGOSA-N                                                                                                                                                                                        
A1ASJ SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc(Cl)c3)C2(C)C"                                                                                                                      
A1ASJ SMILES           CACTVS               3.385 "CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C=N)c3cncc(Cl)c3)C2(C)C"                                                                                                                            
A1ASJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](c1cc(cnc1)Cl)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F"                                                                                                               
A1ASJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(C=N)c3cc(cnc3)Cl)C"                                                                                                                                         
# 
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 
A1ASJ "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5S)-N-[(1R)-1-(5-chloropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide"                                                        
A1ASJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-azanylidene-1-(5-chloranylpyridin-3-yl)ethyl]-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-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 
A1ASJ "Create component" 2024-05-16 RCSB 
A1ASJ "Modify PCM"       2024-09-27 PDBE 
A1ASJ "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ASJ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
