data_A1ASG
# 
_chem_comp.id                                    A1ASG 
_chem_comp.name                                  "(1R,2S,5R)-N-[(1R)-2-imino-1-(isoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 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                        531.570 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ASG 
_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        9BTK 
_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 
A1ASG N1  N1  N 0 1 Y N N N N N -14.376 -14.495 -14.583 -6.108 -1.192 -1.490 N1  A1ASG 1  
A1ASG N3  N2  N 0 1 N N N N N N -13.853 -10.181 -16.829 -2.813 -1.915 2.404  N3  A1ASG 2  
A1ASG C4  C1  C 0 1 Y N N N N N -15.841 -16.226 -18.855 -7.503 2.788  0.674  C4  A1ASG 3  
A1ASG C5  C2  C 0 1 Y N N N N N -15.054 -15.264 -19.521 -6.297 2.830  1.372  C5  A1ASG 4  
A1ASG C6  C3  C 0 1 Y N N N N N -14.306 -14.365 -18.819 -5.347 1.871  1.190  C6  A1ASG 5  
A1ASG C7  C4  C 0 1 Y N N N N N -13.576 -13.443 -16.588 -4.646 -0.195 0.054  C7  A1ASG 6  
A1ASG C8  C5  C 0 1 Y N N N N N -13.628 -13.557 -15.200 -4.953 -1.175 -0.839 C8  A1ASG 7  
A1ASG C10 C6  C 0 1 N N S N N N -12.673 -12.379 -17.237 -3.325 -0.202 0.779  C10 A1ASG 8  
A1ASG C13 C7  C 0 1 N N S N N N -9.006  -13.247 -17.869 -0.007 -1.436 -0.679 C13 A1ASG 9  
A1ASG C15 C8  C 0 1 N N S N N N -7.347  -13.191 -19.657 1.494  -2.637 0.837  C15 A1ASG 10 
A1ASG C17 C9  C 0 1 N N N N N N -6.396  -12.994 -18.492 1.564  -3.535 -0.399 C17 A1ASG 11 
A1ASG C20 C10 C 0 1 N N N N N N -9.625  -15.653 -17.997 1.859  0.045  -1.565 C20 A1ASG 12 
A1ASG C21 C11 C 0 1 N N R N N N -9.644  -17.074 -18.567 3.270  0.545  -1.391 C21 A1ASG 13 
A1ASG C22 C12 C 0 1 N N N N N N -10.831 -17.386 -19.552 3.448  1.850  -2.170 C22 A1ASG 14 
A1ASG C24 C13 C 0 1 N N N N N N -11.940 -18.047 -18.722 3.261  1.582  -3.664 C24 A1ASG 15 
A1ASG C26 C14 C 0 1 N N N N N N -7.195  -18.034 -18.568 4.794  0.741  0.499  C26 A1ASG 16 
A1ASG C1  C15 C 0 1 Y N N N N N -14.314 -14.375 -17.389 -5.586 0.826  0.286  C1  A1ASG 17 
A1ASG C11 C16 C 0 1 N N N N N N -12.795 -10.924 -16.743 -3.491 -0.868 2.121  C11 A1ASG 18 
A1ASG C12 C17 C 0 1 N N N N N N -10.344 -12.538 -18.104 -1.023 -0.678 0.136  C12 A1ASG 19 
A1ASG C14 C18 C 0 1 N N R N N N -7.824  -12.452 -18.427 0.252  -2.826 -0.058 C14 A1ASG 20 
A1ASG C16 C19 C 0 1 N N N N N N -8.139  -14.480 -19.777 1.877  -1.149 0.679  C16 A1ASG 21 
A1ASG C18 C20 C 0 1 N N N N N N -5.265  -11.990 -18.688 1.629  -5.046 -0.170 C18 A1ASG 22 
A1ASG C19 C21 C 0 1 N N N N N N -5.910  -14.172 -17.660 2.352  -3.017 -1.604 C19 A1ASG 23 
A1ASG C2  C22 C 0 1 Y N N N N N -15.115 -15.358 -16.728 -6.813 0.782  -0.425 C2  A1ASG 24 
A1ASG C23 C23 C 0 1 N N N N N N -10.401 -18.353 -20.664 2.408  2.869  -1.700 C23 A1ASG 25 
A1ASG C25 C24 C 0 1 N N N N N N -11.522 -16.175 -20.200 4.853  2.404  -1.922 C25 A1ASG 26 
A1ASG C27 C25 C 0 1 N N N N N N -7.133  -19.013 -17.374 5.064  0.987  1.962  C27 A1ASG 27 
A1ASG C3  C26 C 0 1 Y N N N N N -15.871 -16.290 -17.489 -7.769 1.788  -0.211 C3  A1ASG 28 
A1ASG C9  C27 C 0 1 Y N N N N N -15.097 -15.336 -15.304 -7.031 -0.275 -1.324 C9  A1ASG 29 
A1ASG F1  F1  F 0 1 N N N N N N -7.920  -20.085 -17.491 6.438  0.890  2.205  F1  A1ASG 30 
A1ASG F2  F2  F 0 1 N N N N N N -7.407  -18.462 -16.197 4.618  2.266  2.309  F2  A1ASG 31 
A1ASG F3  F3  F 0 1 N N N N N N -5.883  -19.482 -17.277 4.385  0.033  2.728  F3  A1ASG 32 
A1ASG N2  N3  N 0 1 N N N N N N -11.284 -12.857 -17.225 -2.337 -0.939 -0.013 N2  A1ASG 33 
A1ASG N4  N4  N 0 1 N N N N N N -8.957  -14.566 -18.543 1.307  -0.754 -0.630 N4  A1ASG 34 
A1ASG N5  N5  N 0 1 N N N N N N -8.267  -17.322 -18.989 3.532  0.784  0.030  N5  A1ASG 35 
A1ASG O1  O1  O 0 1 N N N N N N -10.557 -11.717 -19.026 -0.659 0.168  0.925  O1  A1ASG 36 
A1ASG O2  O2  O 0 1 N N N N N N -10.286 -15.581 -16.971 1.220  0.361  -2.546 O2  A1ASG 37 
A1ASG O3  O3  O 0 1 N N N N N N -6.161  -17.947 -19.198 5.714  0.503  -0.255 O3  A1ASG 38 
A1ASG H10 H1  H 0 1 N N N N N N -14.614 -10.662 -17.264 -2.192 -2.281 1.755  H10 A1ASG 39 
A1ASG H2  H2  H 0 1 N N N N N N -16.429 -16.923 -19.433 -8.239 3.562  0.838  H2  A1ASG 40 
A1ASG H3  H3  H 0 1 N N N N N N -15.043 -15.239 -20.601 -6.113 3.636  2.067  H3  A1ASG 41 
A1ASG H4  H4  H 0 1 N N N N N N -13.703 -13.641 -19.347 -4.417 1.916  1.737  H4  A1ASG 42 
A1ASG H5  H5  H 0 1 N N N N N N -13.050 -12.871 -14.598 -4.236 -1.962 -1.022 H5  A1ASG 43 
A1ASG H7  H6  H 0 1 N N N N N N -12.974 -12.351 -18.295 -2.983 0.823  0.923  H7  A1ASG 44 
A1ASG H11 H7  H 0 1 N N N N N N -8.863  -13.383 -16.787 -0.345 -1.538 -1.710 H11 A1ASG 45 
A1ASG H13 H8  H 0 1 N N N N N N -7.168  -12.609 -20.573 1.587  -3.079 1.829  H13 A1ASG 46 
A1ASG H22 H9  H 0 1 N N N N N N -9.818  -17.730 -17.701 3.969  -0.202 -1.769 H22 A1ASG 47 
A1ASG H28 H10 H 0 1 N N N N N N -12.794 -18.284 -19.373 2.224  1.311  -3.858 H28 A1ASG 48 
A1ASG H29 H11 H 0 1 N N N N N N -11.556 -18.973 -18.269 3.513  2.480  -4.229 H29 A1ASG 49 
A1ASG H27 H12 H 0 1 N N N N N N -12.264 -17.358 -17.928 3.914  0.765  -3.971 H27 A1ASG 50 
A1ASG H9  H13 H 0 1 N N N N N N -11.921 -10.485 -16.285 -4.183 -0.461 2.843  H9  A1ASG 51 
A1ASG H12 H14 H 0 1 N N N N N N -7.949  -11.362 -18.509 -0.613 -3.400 0.274  H12 A1ASG 52 
A1ASG H14 H15 H 0 1 N N N N N N -8.787  -14.450 -20.665 1.437  -0.556 1.480  H14 A1ASG 53 
A1ASG H15 H16 H 0 1 N N N N N N -7.460  -15.342 -19.847 2.961  -1.035 0.672  H15 A1ASG 54 
A1ASG H17 H17 H 0 1 N N N N N N -4.302  -12.522 -18.715 1.461  -5.261 0.885  H17 A1ASG 55 
A1ASG H18 H18 H 0 1 N N N N N N -5.413  -11.452 -19.636 0.861  -5.538 -0.767 H18 A1ASG 56 
A1ASG H16 H19 H 0 1 N N N N N N -5.264  -11.272 -17.855 2.611  -5.417 -0.465 H16 A1ASG 57 
A1ASG H21 H20 H 0 1 N N N N N N -4.851  -14.368 -17.885 3.406  -3.264 -1.482 H21 A1ASG 58 
A1ASG H19 H21 H 0 1 N N N N N N -6.020  -13.936 -16.591 1.972  -3.482 -2.514 H19 A1ASG 59 
A1ASG H20 H22 H 0 1 N N N N N N -6.508  -15.063 -17.902 2.239  -1.935 -1.674 H20 A1ASG 60 
A1ASG H25 H23 H 0 1 N N N N N N -11.254 -18.548 -21.331 2.590  3.119  -0.655 H25 A1ASG 61 
A1ASG H24 H24 H 0 1 N N N N N N -9.578  -17.905 -21.241 2.483  3.771  -2.308 H24 A1ASG 62 
A1ASG H26 H25 H 0 1 N N N N N N -10.062 -19.299 -20.216 1.410  2.444  -1.803 H26 A1ASG 63 
A1ASG H31 H26 H 0 1 N N N N N N -12.329 -16.523 -20.862 5.594  1.677  -2.257 H31 A1ASG 64 
A1ASG H30 H27 H 0 1 N N N N N N -11.945 -15.531 -19.415 4.980  3.333  -2.477 H30 A1ASG 65 
A1ASG H32 H28 H 0 1 N N N N N N -10.787 -15.604 -20.787 4.986  2.594  -0.857 H32 A1ASG 66 
A1ASG H1  H29 H 0 1 N N N N N N -16.465 -17.043 -16.993 -8.708 1.769  -0.744 H1  A1ASG 67 
A1ASG H6  H30 H 0 1 N N N N N N -15.712 -16.052 -14.780 -7.957 -0.331 -1.878 H6  A1ASG 68 
A1ASG H8  H31 H 0 1 N N N N N N -11.024 -13.479 -16.487 -2.628 -1.615 -0.644 H8  A1ASG 69 
A1ASG H23 H32 H 0 1 N N N N N N -8.056  -16.823 -19.829 2.796  0.974  0.633  H23 A1ASG 70 
# 
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 
A1ASG C1  C2  DOUB Y N 1  
A1ASG C1  C6  SING Y N 2  
A1ASG C1  C7  SING Y N 3  
A1ASG C2  C3  SING Y N 4  
A1ASG C2  C9  SING Y N 5  
A1ASG C3  C4  DOUB Y N 6  
A1ASG C4  C5  SING Y N 7  
A1ASG C5  C6  DOUB Y N 8  
A1ASG C7  C8  DOUB Y N 9  
A1ASG C7  C10 SING N N 10 
A1ASG C8  N1  SING Y N 11 
A1ASG N1  C9  DOUB Y N 12 
A1ASG C10 N2  SING N N 13 
A1ASG C10 C11 SING N N 14 
A1ASG N2  C12 SING N N 15 
A1ASG C11 N3  DOUB N N 16 
A1ASG C12 C13 SING N N 17 
A1ASG C12 O1  DOUB N N 18 
A1ASG C13 C14 SING N N 19 
A1ASG C13 N4  SING N N 20 
A1ASG C14 C15 SING N N 21 
A1ASG C14 C17 SING N N 22 
A1ASG C15 C16 SING N N 23 
A1ASG C15 C17 SING N N 24 
A1ASG C16 N4  SING N N 25 
A1ASG N4  C20 SING N N 26 
A1ASG C17 C18 SING N N 27 
A1ASG C17 C19 SING N N 28 
A1ASG C20 O2  DOUB N N 29 
A1ASG C20 C21 SING N N 30 
A1ASG C21 N5  SING N N 31 
A1ASG C21 C22 SING N N 32 
A1ASG N5  C26 SING N N 33 
A1ASG C22 C23 SING N N 34 
A1ASG C22 C24 SING N N 35 
A1ASG C22 C25 SING N N 36 
A1ASG C26 O3  DOUB N N 37 
A1ASG C26 C27 SING N N 38 
A1ASG C27 F1  SING N N 39 
A1ASG C27 F2  SING N N 40 
A1ASG C27 F3  SING N N 41 
A1ASG N3  H10 SING N N 42 
A1ASG C4  H2  SING N N 43 
A1ASG C5  H3  SING N N 44 
A1ASG C6  H4  SING N N 45 
A1ASG C8  H5  SING N N 46 
A1ASG C10 H7  SING N N 47 
A1ASG C13 H11 SING N N 48 
A1ASG C15 H13 SING N N 49 
A1ASG C21 H22 SING N N 50 
A1ASG C24 H28 SING N N 51 
A1ASG C24 H29 SING N N 52 
A1ASG C24 H27 SING N N 53 
A1ASG C11 H9  SING N N 54 
A1ASG C14 H12 SING N N 55 
A1ASG C16 H14 SING N N 56 
A1ASG C16 H15 SING N N 57 
A1ASG C18 H17 SING N N 58 
A1ASG C18 H18 SING N N 59 
A1ASG C18 H16 SING N N 60 
A1ASG C19 H21 SING N N 61 
A1ASG C19 H19 SING N N 62 
A1ASG C19 H20 SING N N 63 
A1ASG C23 H25 SING N N 64 
A1ASG C23 H24 SING N N 65 
A1ASG C23 H26 SING N N 66 
A1ASG C25 H31 SING N N 67 
A1ASG C25 H30 SING N N 68 
A1ASG C25 H32 SING N N 69 
A1ASG C3  H1  SING N N 70 
A1ASG C9  H6  SING N N 71 
A1ASG N2  H8  SING N N 72 
A1ASG N5  H23 SING N N 73 
# 
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 
A1ASG SMILES           ACDLabs              12.01 "CC1(C)C2C(C(=O)NC(C=N)c3cncc4ccccc43)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C"                                                                                                                                                   
A1ASG InChI            InChI                1.06  "InChI=1S/C27H32F3N5O3/c1-25(2,3)21(34-24(38)27(28,29)30)23(37)35-13-17-19(26(17,4)5)20(35)22(36)33-18(10-31)16-12-32-11-14-8-6-7-9-15(14)16/h6-12,17-21,31H,13H2,1-5H3,(H,33,36)(H,34,38)/b31-10+/t17-,18-,19-,20-,21-/m0/s1" 
A1ASG InChIKey         InChI                1.06  QLSWGUKDGFCWGV-YMOWFGOVSA-N                                                                                                                                                                                                    
A1ASG 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)c3cncc4ccccc34)C2(C)C"                                                                                                                               
A1ASG 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)c3cncc4ccccc34)C2(C)C"                                                                                                                                      
A1ASG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](c1cncc2c1cccc2)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@@H](C(C)(C)C)NC(=O)C(F)(F)F"                                                                                                                        
A1ASG 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)c3cncc4c3cccc4)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 
A1ASG "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5R)-N-[(1R)-2-imino-1-(isoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide"                                                    
A1ASG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-azanylidene-1-isoquinolin-4-yl-ethyl]-3-[(2~{R})-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 
A1ASG "Create component" 2024-05-16 RCSB 
A1ASG "Modify PCM"       2024-09-27 PDBE 
A1ASG "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ASG 
_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               C11 
_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      ? 
# 
