data_A1ASA
# 
_chem_comp.id                                    A1ASA 
_chem_comp.name                                  "(1R,2S,5R)-N-[(1R)-1-(7-fluoroisoquinolin-4-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                               "C27 H31 F4 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-15 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        549.560 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ASA 
_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        9BSR 
_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 
A1ASA N1  N1  N 0 1 N N N N N N -8.942  -14.768 -18.466 1.439  -1.083 0.241  N1  A1ASA 1  
A1ASA N3  N2  N 0 1 N N N N N N -8.681  -18.120 -18.246 4.345  1.012  -0.421 N3  A1ASA 2  
A1ASA C4  C1  C 0 1 N N S N N N -7.127  -13.417 -19.128 1.307  -3.304 1.126  C4  A1ASA 3  
A1ASA C5  C2  C 0 1 N N N N N N -8.058  -14.515 -19.632 1.669  -1.847 1.489  C5  A1ASA 4  
A1ASA C6  C3  C 0 1 N N N N N N -6.434  -13.608 -17.788 1.718  -3.828 -0.251 C6  A1ASA 5  
A1ASA C7  C4  C 0 1 N N N N N N -5.521  -12.658 -17.053 1.771  -5.345 -0.442 C7  A1ASA 6  
A1ASA C8  C5  C 0 1 N N N N N N -6.115  -15.037 -17.368 2.769  -3.029 -1.024 C8  A1ASA 7  
A1ASA C10 C6  C 0 1 N N S N N N -9.380  -17.157 -19.079 3.368  0.442  0.510  C10 A1ASA 8  
A1ASA C13 C7  C 0 1 N N N N N N -11.309 -16.716 -20.640 4.116  2.076  2.246  C13 A1ASA 9  
A1ASA C15 C8  C 0 1 N N N N N N -7.375  -18.419 -18.269 5.647  1.074  -0.078 C15 A1ASA 10 
A1ASA C17 C9  C 0 1 Y N N N N N -13.574 -13.641 -16.501 -4.469 -0.354 -0.518 C17 A1ASA 11 
A1ASA C20 C10 C 0 1 Y N N N N N -15.046 -15.653 -15.330 -6.374 0.182  -2.436 C20 A1ASA 12 
A1ASA C21 C11 C 0 1 Y N N N N N -14.919 -15.671 -16.740 -6.432 0.883  -1.220 C21 A1ASA 13 
A1ASA C22 C12 C 0 1 Y N N N N N -14.146 -14.635 -17.348 -5.453 0.609  -0.231 C22 A1ASA 14 
A1ASA C24 C13 C 0 1 Y N N N N N -15.324 -16.599 -18.906 -7.433 2.491  0.239  C24 A1ASA 15 
A1ASA C26 C14 C 0 1 Y N N N N N -13.998 -14.623 -18.774 -5.491 1.297  0.991  C26 A1ASA 16 
A1ASA C1  C15 C 0 1 N N N N N N -10.388 -12.892 -17.961 -1.011 -1.126 0.382  C1  A1ASA 17 
A1ASA C11 C16 C 0 1 N N N N N N -10.667 -17.773 -19.723 2.906  1.523  1.490  C11 A1ASA 18 
A1ASA C12 C17 C 0 1 N N N N N N -11.758 -18.204 -18.718 2.226  2.655  0.717  C12 A1ASA 19 
A1ASA C14 C18 C 0 1 N N N N N N -10.296 -18.993 -20.580 1.915  0.918  2.486  C14 A1ASA 20 
A1ASA C16 C19 C 0 1 N N S N N N -12.725 -12.520 -17.111 -3.406 -0.693 0.496  C16 A1ASA 21 
A1ASA C18 C20 C 0 1 N N N N N N -12.948 -11.123 -16.518 -3.936 -1.729 1.453  C18 A1ASA 22 
A1ASA C19 C21 C 0 1 Y N N N N N -13.757 -13.752 -15.124 -4.499 -0.980 -1.727 C19 A1ASA 23 
A1ASA C2  C22 C 0 1 N N S N N N -9.083  -13.608 -17.600 0.203  -1.671 -0.326 C2  A1ASA 24 
A1ASA C23 C23 C 0 1 Y N N N N N -15.505 -16.662 -17.559 -7.426 1.840  -0.959 C23 A1ASA 25 
A1ASA C25 C24 C 0 1 Y N N N N N -14.585 -15.600 -19.541 -6.468 2.219  1.211  C25 A1ASA 26 
A1ASA C27 C25 C 0 1 N N N N N N -6.975  -19.495 -17.252 6.651  1.661  -1.035 C27 A1ASA 27 
A1ASA C3  C26 C 0 1 N N R N N N -7.778  -12.888 -17.875 0.340  -3.187 -0.070 C3  A1ASA 28 
A1ASA C9  C27 C 0 1 N N N N N N -9.547  -15.935 -18.171 2.182  -0.077 -0.261 C9  A1ASA 29 
A1ASA F1  F1  F 0 1 N N N N N N -15.897 -17.555 -19.686 -8.388 3.412  0.490  F1  A1ASA 30 
A1ASA F2  F2  F 0 1 N N N N N N -5.697  -19.852 -17.349 7.926  1.617  -0.460 F2  A1ASA 31 
A1ASA F3  F3  F 0 1 N N N N N N -7.173  -19.066 -16.020 6.650  0.921  -2.223 F3  A1ASA 32 
A1ASA F4  F4  F 0 1 N N N N N N -7.723  -20.594 -17.365 6.311  2.989  -1.313 F4  A1ASA 33 
A1ASA N2  N3  N 0 1 N N N N N N -11.342 -13.027 -17.036 -2.226 -1.222 -0.193 N2  A1ASA 34 
A1ASA N4  N4  N 0 1 Y N N N N N -14.485 -14.744 -14.564 -5.426 -0.704 -2.634 N4  A1ASA 35 
A1ASA N5  N5  N 0 1 N N N N N N -13.823 -10.255 -16.891 -3.352 -2.863 1.556  N5  A1ASA 36 
A1ASA O1  O1  O 0 1 N N N N N N -10.531 -12.282 -19.025 -0.894 -0.601 1.469  O1  A1ASA 37 
A1ASA O2  O2  O 0 1 N N N N N N -10.238 -15.969 -17.150 1.896  0.411  -1.334 O2  A1ASA 38 
A1ASA O3  O3  O 0 1 N N N N N N -6.527  -17.936 -19.001 6.009  0.659  1.003  O3  A1ASA 39 
A1ASA H23 H1  H 0 1 N N N N N N -9.238  -18.616 -17.580 4.055  1.344  -1.285 H23 A1ASA 40 
A1ASA H3  H2  H 0 1 N N N N N N -6.700  -12.708 -19.853 1.158  -4.006 1.946  H3  A1ASA 41 
A1ASA H5  H3  H 0 1 N N N N N N -7.493  -15.419 -19.902 2.715  -1.780 1.789  H5  A1ASA 42 
A1ASA H4  H4  H 0 1 N N N N N N -8.639  -14.172 -20.501 1.021  -1.481 2.284  H4  A1ASA 43 
A1ASA H8  H5  H 0 1 N N N N N N -4.524  -13.112 -16.951 1.347  -5.836 0.434  H8  A1ASA 44 
A1ASA H9  H6  H 0 1 N N N N N N -5.439  -11.717 -17.618 1.196  -5.620 -1.326 H9  A1ASA 45 
A1ASA H7  H7  H 0 1 N N N N N N -5.934  -12.452 -16.055 2.807  -5.659 -0.569 H7  A1ASA 46 
A1ASA H12 H8  H 0 1 N N N N N N -5.029  -15.204 -17.429 3.692  -3.607 -1.085 H12 A1ASA 47 
A1ASA H10 H9  H 0 1 N N N N N N -6.453  -15.199 -16.334 2.402  -2.823 -2.030 H10 A1ASA 48 
A1ASA H11 H10 H 0 1 N N N N N N -6.632  -15.740 -18.037 2.963  -2.089 -0.509 H11 A1ASA 49 
A1ASA H13 H11 H 0 1 N N N N N N -8.715  -16.865 -19.905 3.828  -0.377 1.063  H13 A1ASA 50 
A1ASA H17 H12 H 0 1 N N N N N N -12.216 -17.133 -21.102 4.822  2.507  1.536  H17 A1ASA 51 
A1ASA H19 H13 H 0 1 N N N N N N -11.574 -15.828 -20.047 3.787  2.846  2.944  H19 A1ASA 52 
A1ASA H18 H14 H 0 1 N N N N N N -10.595 -16.431 -21.427 4.600  1.270  2.796  H18 A1ASA 53 
A1ASA H27 H15 H 0 1 N N N N N N -15.635 -16.427 -14.859 -7.107 0.372  -3.205 H27 A1ASA 54 
A1ASA H30 H16 H 0 1 N N N N N N -13.422 -13.842 -19.248 -4.751 1.097  1.752  H30 A1ASA 55 
A1ASA H14 H17 H 0 1 N N N N N N -12.616 -18.622 -19.265 1.365  2.260  0.178  H14 A1ASA 56 
A1ASA H15 H18 H 0 1 N N N N N N -11.350 -18.967 -18.039 1.897  3.424  1.415  H15 A1ASA 57 
A1ASA H16 H19 H 0 1 N N N N N N -12.085 -17.330 -18.135 2.933  3.085  0.007  H16 A1ASA 58 
A1ASA H20 H20 H 0 1 N N N N N N -11.207 -19.418 -21.028 2.411  0.139  3.065  H20 A1ASA 59 
A1ASA H21 H21 H 0 1 N N N N N N -9.605  -18.684 -21.378 1.555  1.697  3.158  H21 A1ASA 60 
A1ASA H22 H22 H 0 1 N N N N N N -9.810  -19.751 -19.948 1.073  0.487  1.945  H22 A1ASA 61 
A1ASA H24 H23 H 0 1 N N N N N N -12.997 -12.460 -18.175 -3.131 0.206  1.048  H24 A1ASA 62 
A1ASA H25 H24 H 0 1 N N N N N N -12.302 -10.837 -15.701 -4.809 -1.514 2.052  H25 A1ASA 63 
A1ASA H26 H25 H 0 1 N N N N N N -13.299 -13.017 -14.479 -3.747 -1.721 -1.954 H26 A1ASA 64 
A1ASA H1  H26 H 0 1 N N N N N N -9.117  -13.918 -16.545 0.141  -1.468 -1.395 H1  A1ASA 65 
A1ASA H28 H27 H 0 1 N N N N N N -16.089 -17.459 -17.122 -8.178 2.060  -1.702 H28 A1ASA 66 
A1ASA H29 H28 H 0 1 N N N N N N -14.477 -15.595 -20.616 -6.498 2.749  2.152  H29 A1ASA 67 
A1ASA H2  H29 H 0 1 N N N N N N -7.767  -11.798 -17.725 -0.562 -3.795 -0.142 H2  A1ASA 68 
A1ASA H6  H30 H 0 1 N N N N N N -11.092 -13.524 -16.205 -2.319 -1.642 -1.062 H6  A1ASA 69 
A1ASA H31 H31 H 0 1 N N N N N N -13.773 -9.416  -16.349 -3.694 -3.530 2.172  H31 A1ASA 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 
A1ASA C1  C2  SING N N 1  
A1ASA C1  O1  DOUB N N 2  
A1ASA C1  N2  SING N N 3  
A1ASA N1  C2  SING N N 4  
A1ASA N1  C5  SING N N 5  
A1ASA N1  C9  SING N N 6  
A1ASA C2  C3  SING N N 7  
A1ASA C3  C4  SING N N 8  
A1ASA C3  C6  SING N N 9  
A1ASA C4  C5  SING N N 10 
A1ASA C4  C6  SING N N 11 
A1ASA N2  C16 SING N N 12 
A1ASA C6  C7  SING N N 13 
A1ASA C6  C8  SING N N 14 
A1ASA C9  O2  DOUB N N 15 
A1ASA C9  C10 SING N N 16 
A1ASA C10 C11 SING N N 17 
A1ASA C10 N3  SING N N 18 
A1ASA C11 C12 SING N N 19 
A1ASA C11 C13 SING N N 20 
A1ASA C11 C14 SING N N 21 
A1ASA N3  C15 SING N N 22 
A1ASA C15 O3  DOUB N N 23 
A1ASA C15 C27 SING N N 24 
A1ASA C16 C17 SING N N 25 
A1ASA C16 C18 SING N N 26 
A1ASA C17 C19 DOUB Y N 27 
A1ASA C17 C22 SING Y N 28 
A1ASA C18 N5  DOUB N N 29 
A1ASA C19 N4  SING Y N 30 
A1ASA N4  C20 DOUB Y N 31 
A1ASA C20 C21 SING Y N 32 
A1ASA C21 C22 DOUB Y N 33 
A1ASA C21 C23 SING Y N 34 
A1ASA C22 C26 SING Y N 35 
A1ASA C23 C24 DOUB Y N 36 
A1ASA C24 C25 SING Y N 37 
A1ASA C24 F1  SING N N 38 
A1ASA C25 C26 DOUB Y N 39 
A1ASA C27 F2  SING N N 40 
A1ASA C27 F3  SING N N 41 
A1ASA C27 F4  SING N N 42 
A1ASA N3  H23 SING N N 43 
A1ASA C4  H3  SING N N 44 
A1ASA C5  H5  SING N N 45 
A1ASA C5  H4  SING N N 46 
A1ASA C7  H8  SING N N 47 
A1ASA C7  H9  SING N N 48 
A1ASA C7  H7  SING N N 49 
A1ASA C8  H12 SING N N 50 
A1ASA C8  H10 SING N N 51 
A1ASA C8  H11 SING N N 52 
A1ASA C10 H13 SING N N 53 
A1ASA C13 H17 SING N N 54 
A1ASA C13 H19 SING N N 55 
A1ASA C13 H18 SING N N 56 
A1ASA C20 H27 SING N N 57 
A1ASA C26 H30 SING N N 58 
A1ASA C12 H14 SING N N 59 
A1ASA C12 H15 SING N N 60 
A1ASA C12 H16 SING N N 61 
A1ASA C14 H20 SING N N 62 
A1ASA C14 H21 SING N N 63 
A1ASA C14 H22 SING N N 64 
A1ASA C16 H24 SING N N 65 
A1ASA C18 H25 SING N N 66 
A1ASA C19 H26 SING N N 67 
A1ASA C2  H1  SING N N 68 
A1ASA C23 H28 SING N N 69 
A1ASA C25 H29 SING N N 70 
A1ASA C3  H2  SING N N 71 
A1ASA N2  H6  SING N N 72 
A1ASA N5  H31 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 
A1ASA SMILES           ACDLabs              12.01 "CC1(C)C2C(C(=O)NC(C=N)c3cncc4cc(F)ccc43)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C"                                                                                                                                                  
A1ASA InChI            InChI                1.06  "InChI=1S/C27H31F4N5O3/c1-25(2,3)21(35-24(39)27(29,30)31)23(38)36-12-17-19(26(17,4)5)20(36)22(37)34-18(9-32)16-11-33-10-13-8-14(28)6-7-15(13)16/h6-11,17-21,32H,12H2,1-5H3,(H,34,37)(H,35,39)/b32-9+/t17-,18-,19-,20-,21+/m0/s1" 
A1ASA InChIKey         InChI                1.06  LPNWBBGLZQWXEM-YARYPQEGSA-N                                                                                                                                                                                                      
A1ASA 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)c3cncc4cc(F)ccc34)C2(C)C"                                                                                                                               
A1ASA 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)c3cncc4cc(F)ccc34)C2(C)C"                                                                                                                                     
A1ASA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](c1cncc2c1ccc(c2)F)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"                                                                                                                        
A1ASA 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)c3cncc4c3ccc(c4)F)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 
A1ASA "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5R)-N-[(1R)-1-(7-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide"                                                        
A1ASA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-azanylidene-1-(7-fluoranylisoquinolin-4-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 
A1ASA "Create component" 2024-05-15 RCSB 
A1ASA "Modify PCM"       2024-09-27 PDBE 
A1ASA "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ASA 
_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               C18 
_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      ? 
# 
