data_A1AS2
# 
_chem_comp.id                                    A1AS2 
_chem_comp.name                                  "(1R,2S,5R)-N-[(1R)-1-(8-fluoroisoquinolin-4-yl)-2-iminoethyl]-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 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                     2024-05-28 
_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                        549.560 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AS2 
_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        9BVW 
_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 
A1AS2 N1  N1  N 0 1 Y N N N N N -14.496 -15.572 -14.764 -5.781 1.481  1.292  N1  A1AS2 1  
A1AS2 N3  N2  N 0 1 N N N N N N -11.270 -14.060 -17.352 -2.000 1.078  -0.125 N3  A1AS2 2  
A1AS2 C4  C1  C 0 1 Y N N N N N -13.574 -14.694 -16.812 -4.315 0.351  -0.155 C4  A1AS2 3  
A1AS2 C5  C2  C 0 1 Y N N N N N -13.748 -14.678 -15.432 -4.620 1.402  0.655  C5  A1AS2 4  
A1AS2 C6  C3  C 0 1 Y N N N N N -15.114 -16.526 -15.421 -6.711 0.561  1.190  C6  A1AS2 5  
A1AS2 C7  C4  C 0 1 Y N N N N N -15.686 -17.723 -17.541 -7.460 -1.578 0.238  C7  A1AS2 6  
A1AS2 C8  C5  C 0 1 Y N N N N N -15.593 -17.868 -18.893 -7.194 -2.650 -0.563 C8  A1AS2 7  
A1AS2 C10 C6  C 0 1 Y N N N N N -14.148 -15.919 -18.986 -5.026 -1.793 -1.128 C10 A1AS2 8  
A1AS2 C13 C7  C 0 1 N N N N N N -10.351 -13.872 -18.307 -0.687 0.794  -0.240 C13 A1AS2 9  
A1AS2 C15 C8  C 0 1 N N R N N N -7.830  -13.677 -18.603 0.607  2.939  -0.206 C15 A1AS2 10 
A1AS2 C17 C9  C 0 1 N N N N N N -8.036  -15.806 -19.792 2.222  1.196  -0.791 C17 A1AS2 11 
A1AS2 C20 C10 C 0 1 N N N N N N -10.703 -18.662 -19.653 3.769  -1.497 2.421  C20 A1AS2 12 
A1AS2 C21 C11 C 0 1 N N N N N N -11.948 -19.186 -18.919 2.666  -2.542 2.249  C21 A1AS2 13 
A1AS2 C22 C12 C 0 1 N N N N N N -10.254 -19.727 -20.662 5.133  -2.151 2.192  C22 A1AS2 14 
A1AS2 C24 C13 C 0 1 N N N N N N -7.150  -19.357 -18.847 4.994  -0.974 -0.476 C24 A1AS2 15 
A1AS2 C26 C14 C 0 1 N N N N N N -5.965  -15.198 -17.593 2.695  3.235  1.339  C26 A1AS2 16 
A1AS2 C1  C15 C 0 1 N N N N N N -7.085  -20.257 -17.597 5.187  -1.514 -1.870 C1  A1AS2 17 
A1AS2 C11 C16 C 0 1 N N S N N N -12.672 -13.611 -17.429 -2.987 0.289  -0.865 C11 A1AS2 18 
A1AS2 C12 C17 C 0 1 N N N N N N -12.846 -12.194 -16.845 -3.136 0.847  -2.257 C12 A1AS2 19 
A1AS2 C14 C18 C 0 1 N N S N N N -8.978  -14.478 -17.985 0.329  1.606  0.521  C14 A1AS2 20 
A1AS2 C16 C19 C 0 1 N N S N N N -7.266  -14.504 -19.742 1.855  2.669  -1.072 C16 A1AS2 21 
A1AS2 C18 C20 C 0 1 N N N N N N -9.562  -16.923 -18.076 2.173  0.184  1.540  C18 A1AS2 22 
A1AS2 C19 C21 C 0 1 N N R N N N -9.542  -18.360 -18.645 3.568  -0.370 1.405  C19 A1AS2 23 
A1AS2 C2  C22 C 0 1 Y N N N N N -15.026 -16.684 -16.831 -6.496 -0.565 0.380  C2  A1AS2 24 
A1AS2 C23 C23 C 0 1 N N N N N N -11.160 -17.424 -20.440 3.711  -0.922 3.838  C23 A1AS2 25 
A1AS2 C25 C24 C 0 1 N N N N N N -6.372  -14.117 -18.579 1.922  3.662  0.090  C25 A1AS2 26 
A1AS2 C27 C25 C 0 1 N N N N N N -5.242  -13.119 -18.771 2.003  5.150  -0.258 C27 A1AS2 27 
A1AS2 C3  C26 C 0 1 Y N N N N N -14.227 -15.744 -17.565 -5.263 -0.677 -0.313 C3  A1AS2 28 
A1AS2 C9  C27 C 0 1 Y N N N N N -14.806 -16.948 -19.618 -5.983 -2.756 -1.243 C9  A1AS2 29 
A1AS2 F1  F1  F 0 1 N N N N N N -16.445 -18.622 -16.842 -8.641 -1.491 0.889  F1  A1AS2 30 
A1AS2 F2  F2  F 0 1 N N N N N N -7.839  -21.352 -17.692 6.549  -1.497 -2.192 F2  A1AS2 31 
A1AS2 F3  F3  F 0 1 N N N N N N -5.830  -20.681 -17.429 4.710  -2.827 -1.931 F3  A1AS2 32 
A1AS2 F4  F4  F 0 1 N N N N N N -7.457  -19.657 -16.476 4.483  -0.718 -2.780 F4  A1AS2 33 
A1AS2 N2  N3  N 0 1 N N N N N N -13.803 -11.377 -17.128 -2.446 1.863  -2.616 N2  A1AS2 34 
A1AS2 N4  N4  N 0 1 N N N N N N -8.900  -15.824 -18.584 1.637  0.911  0.539  N4  A1AS2 35 
A1AS2 N5  N5  N 0 1 N N N N N N -8.221  -18.625 -19.203 3.756  -0.895 0.050  N5  A1AS2 36 
A1AS2 O1  O1  O 0 1 N N N N N N -10.577 -13.291 -19.373 -0.324 -0.115 -0.956 O1  A1AS2 37 
A1AS2 O2  O2  O 0 1 N N N N N N -10.258 -16.770 -17.078 1.533  -0.024 2.549  O2  A1AS2 38 
A1AS2 O3  O3  O 0 1 N N N N N N -6.155  -19.353 -19.546 5.952  -0.610 0.171  O3  A1AS2 39 
A1AS2 H9  H1  H 0 1 N N N N N N -10.984 -14.541 -16.524 -2.290 1.805  0.447  H9  A1AS2 40 
A1AS2 H1  H2  H 0 1 N N N N N N -13.254 -13.903 -14.865 -3.897 2.194  0.782  H1  A1AS2 41 
A1AS2 H2  H3  H 0 1 N N N N N N -15.719 -17.225 -14.863 -7.641 0.669  1.729  H2  A1AS2 42 
A1AS2 H3  H4  H 0 1 N N N N N N -16.111 -18.670 -19.399 -7.935 -3.429 -0.673 H3  A1AS2 43 
A1AS2 H5  H5  H 0 1 N N N N N N -13.560 -15.228 -19.572 -4.092 -1.888 -1.661 H5  A1AS2 44 
A1AS2 H11 H6  H 0 1 N N N N N N -8.024  -12.614 -18.808 -0.244 3.506  -0.586 H11 A1AS2 45 
A1AS2 H13 H7  H 0 1 N N N N N N -8.652  -15.850 -20.702 1.783  0.544  -1.547 H13 A1AS2 46 
A1AS2 H14 H8  H 0 1 N N N N N N -7.343  -16.660 -19.777 3.305  1.070  -0.766 H14 A1AS2 47 
A1AS2 H18 H9  H 0 1 N N N N N N -12.746 -19.389 -19.648 2.868  -3.394 2.899  H18 A1AS2 48 
A1AS2 H19 H10 H 0 1 N N N N N N -11.695 -20.113 -18.384 1.704  -2.103 2.513  H19 A1AS2 49 
A1AS2 H17 H11 H 0 1 N N N N N N -12.294 -18.430 -18.199 2.640  -2.876 1.211  H17 A1AS2 50 
A1AS2 H21 H12 H 0 1 N N N N N N -11.073 -19.934 -21.366 5.175  -2.561 1.183  H21 A1AS2 51 
A1AS2 H20 H13 H 0 1 N N N N N N -9.378  -19.360 -21.217 5.919  -1.406 2.315  H20 A1AS2 52 
A1AS2 H22 H14 H 0 1 N N N N N N -9.989  -20.650 -20.127 5.277  -2.954 2.916  H22 A1AS2 53 
A1AS2 H28 H15 H 0 1 N N N N N N -4.889  -15.404 -17.697 3.100  2.234  1.192  H28 A1AS2 54 
A1AS2 H26 H16 H 0 1 N N N N N N -6.176  -14.858 -16.568 3.513  3.934  1.518  H26 A1AS2 55 
A1AS2 H27 H17 H 0 1 N N N N N N -6.535  -16.116 -17.799 2.025  3.233  2.199  H27 A1AS2 56 
A1AS2 H6  H18 H 0 1 N N N N N N -12.939 -13.547 -18.494 -2.655 -0.748 -0.924 H6  A1AS2 57 
A1AS2 H7  H19 H 0 1 N N N N N N -12.102 -11.857 -16.138 -3.826 0.390  -2.952 H7  A1AS2 58 
A1AS2 H10 H20 H 0 1 N N N N N N -8.846  -14.534 -16.894 -0.019 1.793  1.537  H10 A1AS2 59 
A1AS2 H12 H21 H 0 1 N N N N N N -7.094  -13.987 -20.698 1.928  3.021  -2.101 H12 A1AS2 60 
A1AS2 H15 H22 H 0 1 N N N N N N -9.687  -19.039 -17.792 4.293  0.422  1.592  H15 A1AS2 61 
A1AS2 H23 H23 H 0 1 N N N N N N -11.973 -17.704 -21.126 3.997  -1.692 4.554  H23 A1AS2 62 
A1AS2 H25 H24 H 0 1 N N N N N N -11.520 -16.656 -19.739 4.397  -0.079 3.916  H25 A1AS2 63 
A1AS2 H24 H25 H 0 1 N N N N N N -10.314 -17.024 -21.018 2.696  -0.586 4.052  H24 A1AS2 64 
A1AS2 H30 H26 H 0 1 N N N N N N -4.276  -13.643 -18.719 1.242  5.695  0.300  H30 A1AS2 65 
A1AS2 H31 H27 H 0 1 N N N N N N -5.343  -12.635 -19.754 2.990  5.531  0.005  H31 A1AS2 66 
A1AS2 H29 H28 H 0 1 N N N N N N -5.288  -12.356 -17.980 1.836  5.282  -1.327 H29 A1AS2 67 
A1AS2 H4  H29 H 0 1 N N N N N N -14.719 -17.054 -20.689 -5.799 -3.616 -1.870 H4  A1AS2 68 
A1AS2 H8  H30 H 0 1 N N N N N N -13.717 -10.513 -16.632 -2.541 2.222  -3.512 H8  A1AS2 69 
A1AS2 H16 H31 H 0 1 N N N N N N -8.075  -18.142 -20.066 2.989  -1.186 -0.468 H16 A1AS2 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 
A1AS2 C1  C24 SING N N 1  
A1AS2 C1  F2  SING N N 2  
A1AS2 C1  F3  SING N N 3  
A1AS2 C1  F4  SING N N 4  
A1AS2 C2  C3  DOUB Y N 5  
A1AS2 C2  C6  SING Y N 6  
A1AS2 C2  C7  SING Y N 7  
A1AS2 C3  C4  SING Y N 8  
A1AS2 C3  C10 SING Y N 9  
A1AS2 C4  C5  DOUB Y N 10 
A1AS2 C4  C11 SING N N 11 
A1AS2 C5  N1  SING Y N 12 
A1AS2 N1  C6  DOUB Y N 13 
A1AS2 C7  C8  DOUB Y N 14 
A1AS2 C7  F1  SING N N 15 
A1AS2 C8  C9  SING Y N 16 
A1AS2 C9  C10 DOUB Y N 17 
A1AS2 C11 C12 SING N N 18 
A1AS2 C11 N3  SING N N 19 
A1AS2 C12 N2  DOUB N N 20 
A1AS2 N3  C13 SING N N 21 
A1AS2 C13 C14 SING N N 22 
A1AS2 C13 O1  DOUB N N 23 
A1AS2 C14 C15 SING N N 24 
A1AS2 C14 N4  SING N N 25 
A1AS2 C15 C16 SING N N 26 
A1AS2 C15 C25 SING N N 27 
A1AS2 C16 C17 SING N N 28 
A1AS2 C16 C25 SING N N 29 
A1AS2 C17 N4  SING N N 30 
A1AS2 N4  C18 SING N N 31 
A1AS2 C18 O2  DOUB N N 32 
A1AS2 C18 C19 SING N N 33 
A1AS2 C19 N5  SING N N 34 
A1AS2 C19 C20 SING N N 35 
A1AS2 N5  C24 SING N N 36 
A1AS2 C20 C21 SING N N 37 
A1AS2 C20 C22 SING N N 38 
A1AS2 C20 C23 SING N N 39 
A1AS2 C24 O3  DOUB N N 40 
A1AS2 C25 C26 SING N N 41 
A1AS2 C25 C27 SING N N 42 
A1AS2 N3  H9  SING N N 43 
A1AS2 C5  H1  SING N N 44 
A1AS2 C6  H2  SING N N 45 
A1AS2 C8  H3  SING N N 46 
A1AS2 C10 H5  SING N N 47 
A1AS2 C15 H11 SING N N 48 
A1AS2 C17 H13 SING N N 49 
A1AS2 C17 H14 SING N N 50 
A1AS2 C21 H18 SING N N 51 
A1AS2 C21 H19 SING N N 52 
A1AS2 C21 H17 SING N N 53 
A1AS2 C22 H21 SING N N 54 
A1AS2 C22 H20 SING N N 55 
A1AS2 C22 H22 SING N N 56 
A1AS2 C26 H28 SING N N 57 
A1AS2 C26 H26 SING N N 58 
A1AS2 C26 H27 SING N N 59 
A1AS2 C11 H6  SING N N 60 
A1AS2 C12 H7  SING N N 61 
A1AS2 C14 H10 SING N N 62 
A1AS2 C16 H12 SING N N 63 
A1AS2 C19 H15 SING N N 64 
A1AS2 C23 H23 SING N N 65 
A1AS2 C23 H25 SING N N 66 
A1AS2 C23 H24 SING N N 67 
A1AS2 C27 H30 SING N N 68 
A1AS2 C27 H31 SING N N 69 
A1AS2 C27 H29 SING N N 70 
A1AS2 C9  H4  SING N N 71 
A1AS2 N2  H8  SING N N 72 
A1AS2 N5  H16 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 
A1AS2 SMILES           ACDLabs              12.01 "CC1(C)C2C(C(=O)NC(C=N)c3cncc4c3cccc4F)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C"                                                                                                                                                       
A1AS2 InChI            InChI                1.06  "InChI=1S/C27H31F4N5O3/c1-25(2,3)21(35-24(39)27(29,30)31)23(38)36-12-16-19(26(16,4)5)20(36)22(37)34-18(9-32)15-11-33-10-14-13(15)7-6-8-17(14)28/h6-11,16,18-21,32H,12H2,1-5H3,(H,34,37)(H,35,39)/b32-9+/t16-,18-,19-,20-,21-/m0/s1" 
A1AS2 InChIKey         InChI                1.06  DFYMRVZPPRYQEG-YNAVGRGSSA-N                                                                                                                                                                                                         
A1AS2 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)c3cncc4c(F)cccc34)C2(C)C"                                                                                                                                 
A1AS2 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)c3cncc4c(F)cccc34)C2(C)C"                                                                                                                                        
A1AS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](c1cncc2c1cccc2F)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"                                                                                                                            
A1AS2 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)c3cncc4c3cccc4F)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 
A1AS2 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5R)-N-[(1R)-1-(8-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide"                                                        
A1AS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{S})-~{N}-[(1~{S})-2-azanylidene-1-(8-fluoranylisoquinolin-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 
A1AS2 "Create component" 2024-05-28 RCSB 
A1AS2 "Modify PCM"       2024-09-27 PDBE 
A1AS2 "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AS2 
_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               C12 
_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      ? 
# 
