data_A1BFE
# 
_chem_comp.id                                    A1BFE 
_chem_comp.name                                  "(3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 F3 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        523.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFE 
_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        9E7B 
_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 
A1BFE C4  C1  C 0 1 N N N N N N 9.741  22.257 24.160 1.867  -0.110 2.658  C4  A1BFE 1  
A1BFE C14 C2  C 0 1 Y N N N N N 6.027  29.372 26.652 -4.884 2.071  -0.972 C14 A1BFE 2  
A1BFE C5  C3  C 0 1 N N S N N N 8.033  24.081 24.219 1.314  1.036  0.508  C5  A1BFE 3  
A1BFE C6  C4  C 0 1 N N N N N N 6.362  22.851 25.495 3.559  0.313  -0.106 C6  A1BFE 4  
A1BFE C11 C5  C 0 1 Y N N N N N 7.404  27.214 27.692 -3.787 4.381  0.047  C11 A1BFE 5  
A1BFE C7  C6  C 0 1 N N N N N N 5.120  21.953 25.455 4.926  0.586  -0.679 C7  A1BFE 6  
A1BFE C8  C7  C 0 1 N N N N N N 7.447  25.352 23.610 0.324  2.016  -0.067 C8  A1BFE 7  
A1BFE C9  C8  C 0 1 N N N N N N 8.466  26.797 25.414 -1.669 3.247  0.665  C9  A1BFE 8  
A1BFE C10 C9  C 0 1 Y N N N N N 7.582  27.565 26.357 -3.053 3.203  0.067  C10 A1BFE 9  
A1BFE C12 C10 C 0 1 Y N N N N N 6.557  27.950 28.499 -5.067 4.400  -0.468 C12 A1BFE 10 
A1BFE C13 C11 C 0 1 Y N N N N N 5.871  29.033 27.980 -5.616 3.240  -0.982 C13 A1BFE 11 
A1BFE N1  N1  N 0 1 N N N N N N 6.904  23.151 24.320 2.643  1.301  -0.049 N1  A1BFE 12 
A1BFE N2  N2  N 0 1 N N N N N N 7.693  26.549 24.187 -0.957 2.003  0.352  N2  A1BFE 13 
A1BFE C3  C12 C 0 1 N N N N N N 8.922  23.198 21.984 -0.045 1.495  2.553  C3  A1BFE 14 
A1BFE N3  N3  N 0 1 N N N N N N 7.163  28.450 21.190 -0.838 -1.060 -0.949 N3  A1BFE 15 
A1BFE C1  C13 C 0 1 N N N N N N 10.342 24.586 23.503 2.302  2.336  2.399  C1  A1BFE 16 
A1BFE C15 C14 C 0 1 Y N N N N N 6.880  28.638 25.824 -3.597 2.048  -0.449 C15 A1BFE 17 
A1BFE C16 C15 C 0 1 N N N N N N 7.149  28.957 24.381 -2.850 0.741  -0.491 C16 A1BFE 18 
A1BFE C17 C16 C 0 1 N N S N N N 7.124  27.710 23.501 -1.697 0.741  0.512  C17 A1BFE 19 
A1BFE C18 C17 C 0 1 N N N N N N 7.900  27.982 22.207 -0.783 -0.425 0.238  C18 A1BFE 20 
A1BFE C19 C18 C 0 1 N N S N N N 7.773  28.889 19.956 0.019  -2.222 -1.199 C19 A1BFE 21 
A1BFE C2  C19 C 0 1 N N N N N N 9.247  23.517 23.444 1.360  1.189  2.029  C2  A1BFE 22 
A1BFE C20 C20 C 0 1 N N N N N N 7.401  30.318 19.611 0.738  -2.043 -2.511 C20 A1BFE 23 
A1BFE C21 C21 C 0 1 N N N N N N 7.350  28.030 18.772 -0.840 -3.486 -1.257 C21 A1BFE 24 
A1BFE C22 C22 C 0 1 N N S N N N 8.074  26.741 18.714 -1.612 -3.639 0.056  C22 A1BFE 25 
A1BFE C23 C23 C 0 1 N N N N N N 9.533  26.394 18.955 -0.635 -3.815 1.241  C23 A1BFE 26 
A1BFE C24 C24 C 0 1 N N N N N N 9.783  25.105 18.190 -1.397 -4.820 2.131  C24 A1BFE 27 
A1BFE C25 C25 C 0 1 N N N N N N 7.589  25.730 17.686 -2.420 -4.918 0.049  C25 A1BFE 28 
A1BFE F1  F1  F 0 1 N N N N N N 4.695  21.620 26.672 5.693  -0.583 -0.632 F1  A1BFE 29 
A1BFE F2  F2  F 0 1 N N N N N N 4.124  22.522 24.822 4.799  1.007  -2.008 F2  A1BFE 30 
A1BFE F3  F3  F 0 1 N N N N N N 5.294  20.832 24.810 5.554  1.587  0.069  F3  A1BFE 31 
A1BFE N4  N4  N 0 1 N N N N N N 8.176  31.210 19.090 0.543  -0.988 -3.209 N4  A1BFE 32 
A1BFE N5  N5  N 0 1 N N N N N N 8.631  24.988 17.312 -2.277 -5.561 1.220  N5  A1BFE 33 
A1BFE O1  O1  O 0 1 N N N N N N 6.750  23.241 26.578 3.283  -0.794 0.304  O1  A1BFE 34 
A1BFE O2  O2  O 0 1 N N N N N N 6.767  25.243 22.584 0.680  2.816  -0.906 O2  A1BFE 35 
A1BFE O3  O3  O 0 1 N N N N N N 9.116  27.775 22.148 0.003  -0.792 1.087  O3  A1BFE 36 
A1BFE O4  O4  O 0 1 N N N N N N 6.462  25.702 17.177 -3.099 -5.306 -0.878 O4  A1BFE 37 
A1BFE H8  H1  H 0 1 N N N N N N 8.960  21.483 24.122 1.949  0.016  3.738  H8  A1BFE 38 
A1BFE H9  H2  H 0 1 N N N N N N 10.649 21.885 23.663 1.167  -0.917 2.439  H9  A1BFE 39 
A1BFE H7  H3  H 0 1 N N N N N N 9.969  22.497 25.209 2.845  -0.356 2.246  H7  A1BFE 40 
A1BFE H17 H4  H 0 1 N N N N N N 5.484  30.214 26.248 -5.317 1.164  -1.369 H17 A1BFE 41 
A1BFE H10 H5  H 0 1 N N N N N N 8.375  24.325 25.236 1.010  0.020  0.254  H10 A1BFE 42 
A1BFE H14 H6  H 0 1 N N N N N N 7.930  26.363 28.099 -3.358 5.286  0.450  H14 A1BFE 43 
A1BFE H12 H7  H 0 1 N N N N N N 8.762  25.841 25.871 -1.121 4.093  0.250  H12 A1BFE 44 
A1BFE H13 H8  H 0 1 N N N N N N 9.365  27.385 25.179 -1.745 3.358  1.746  H13 A1BFE 45 
A1BFE H15 H9  H 0 1 N N N N N N 6.431  27.679 29.537 -5.633 5.319  -0.481 H15 A1BFE 46 
A1BFE H16 H10 H 0 1 N N N N N N 5.215  29.612 28.613 -6.616 3.249  -1.391 H16 A1BFE 47 
A1BFE H11 H11 H 0 1 N N N N N N 6.535  22.735 23.489 2.864  2.186  -0.377 H11 A1BFE 48 
A1BFE H6  H12 H 0 1 N N N N N N 8.135  22.430 21.942 -0.438 2.376  2.046  H6  A1BFE 49 
A1BFE H4  H13 H 0 1 N N N N N N 8.571  24.110 21.479 -0.698 0.643  2.361  H4  A1BFE 50 
A1BFE H5  H14 H 0 1 N N N N N N 9.826  22.825 21.480 -0.000 1.683  3.626  H5  A1BFE 51 
A1BFE H21 H15 H 0 1 N N N N N N 6.169  28.496 21.287 -1.445 -0.748 -1.638 H21 A1BFE 52 
A1BFE H3  H16 H 0 1 N N N N N N 10.575 24.815 24.553 2.334  2.446  3.483  H3  A1BFE 53 
A1BFE H1  H17 H 0 1 N N N N N N 11.246 24.213 23.000 3.303  2.119  2.026  H1  A1BFE 54 
A1BFE H2  H18 H 0 1 N N N N N N 9.991  25.498 22.998 1.941  3.262  1.951  H2  A1BFE 55 
A1BFE H18 H19 H 0 1 N N N N N N 6.380  29.658 24.024 -3.535 -0.072 -0.250 H18 A1BFE 56 
A1BFE H19 H20 H 0 1 N N N N N N 8.140  29.427 24.301 -2.452 0.587  -1.494 H19 A1BFE 57 
A1BFE H20 H21 H 0 1 N N N N N N 6.078  27.495 23.236 -2.091 0.671  1.526  H20 A1BFE 58 
A1BFE H22 H22 H 0 1 N N N N N N 8.867  28.830 20.051 0.749  -2.315 -0.394 H22 A1BFE 59 
A1BFE H23 H23 H 0 1 N N N N N N 6.386  30.620 19.822 1.418  -2.805 -2.863 H23 A1BFE 60 
A1BFE H25 H24 H 0 1 N N N N N N 6.272  27.825 18.853 -1.544 -3.410 -2.085 H25 A1BFE 61 
A1BFE H26 H25 H 0 1 N N N N N N 7.548  28.587 17.844 -0.199 -4.355 -1.404 H26 A1BFE 62 
A1BFE H27 H26 H 0 1 N N N N N N 7.647  26.272 19.613 -2.259 -2.777 0.219  H27 A1BFE 63 
A1BFE H29 H27 H 0 1 N N N N N N 10.185 27.196 18.578 0.315  -4.232 0.905  H29 A1BFE 64 
A1BFE H28 H28 H 0 1 N N N N N N 9.719  26.245 20.029 -0.481 -2.870 1.763  H28 A1BFE 65 
A1BFE H31 H29 H 0 1 N N N N N N 10.714 25.170 17.607 -0.697 -5.501 2.616  H31 A1BFE 66 
A1BFE H30 H30 H 0 1 N N N N N N 9.840  24.248 18.877 -1.987 -4.291 2.879  H30 A1BFE 67 
A1BFE H24 H31 H 0 1 N N N N N N 7.705  32.082 18.954 1.006  -0.873 -4.054 H24 A1BFE 68 
A1BFE H32 H32 H 0 1 N N N N N N 8.621  24.404 16.501 -2.701 -6.407 1.436  H32 A1BFE 69 
# 
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 
A1BFE C1  C2  SING N N 1  
A1BFE C2  C3  SING N N 2  
A1BFE C2  C4  SING N N 3  
A1BFE C2  C5  SING N N 4  
A1BFE C5  N1  SING N N 5  
A1BFE N1  C6  SING N N 6  
A1BFE C6  O1  DOUB N N 7  
A1BFE C6  C7  SING N N 8  
A1BFE C7  F1  SING N N 9  
A1BFE C7  F2  SING N N 10 
A1BFE C7  F3  SING N N 11 
A1BFE C5  C8  SING N N 12 
A1BFE C8  O2  DOUB N N 13 
A1BFE C8  N2  SING N N 14 
A1BFE N2  C9  SING N N 15 
A1BFE C9  C10 SING N N 16 
A1BFE C10 C11 DOUB Y N 17 
A1BFE C11 C12 SING Y N 18 
A1BFE C12 C13 DOUB Y N 19 
A1BFE C13 C14 SING Y N 20 
A1BFE C14 C15 DOUB Y N 21 
A1BFE C15 C16 SING N N 22 
A1BFE C16 C17 SING N N 23 
A1BFE C17 C18 SING N N 24 
A1BFE C18 O3  DOUB N N 25 
A1BFE C18 N3  SING N N 26 
A1BFE N3  C19 SING N N 27 
A1BFE C19 C20 SING N N 28 
A1BFE C20 N4  DOUB N N 29 
A1BFE C19 C21 SING N N 30 
A1BFE C21 C22 SING N N 31 
A1BFE C22 C23 SING N N 32 
A1BFE C23 C24 SING N N 33 
A1BFE C24 N5  SING N N 34 
A1BFE N5  C25 SING N N 35 
A1BFE C25 O4  DOUB N N 36 
A1BFE N2  C17 SING N N 37 
A1BFE C22 C25 SING N N 38 
A1BFE C10 C15 SING Y N 39 
A1BFE C4  H8  SING N N 40 
A1BFE C4  H9  SING N N 41 
A1BFE C4  H7  SING N N 42 
A1BFE C14 H17 SING N N 43 
A1BFE C5  H10 SING N N 44 
A1BFE C11 H14 SING N N 45 
A1BFE C9  H12 SING N N 46 
A1BFE C9  H13 SING N N 47 
A1BFE C12 H15 SING N N 48 
A1BFE C13 H16 SING N N 49 
A1BFE N1  H11 SING N N 50 
A1BFE C3  H6  SING N N 51 
A1BFE C3  H4  SING N N 52 
A1BFE C3  H5  SING N N 53 
A1BFE N3  H21 SING N N 54 
A1BFE C1  H3  SING N N 55 
A1BFE C1  H1  SING N N 56 
A1BFE C1  H2  SING N N 57 
A1BFE C16 H18 SING N N 58 
A1BFE C16 H19 SING N N 59 
A1BFE C17 H20 SING N N 60 
A1BFE C19 H22 SING N N 61 
A1BFE C20 H23 SING N N 62 
A1BFE C21 H25 SING N N 63 
A1BFE C21 H26 SING N N 64 
A1BFE C22 H27 SING N N 65 
A1BFE C23 H29 SING N N 66 
A1BFE C23 H28 SING N N 67 
A1BFE C24 H31 SING N N 68 
A1BFE C24 H30 SING N N 69 
A1BFE N4  H24 SING N N 70 
A1BFE N5  H32 SING N N 71 
# 
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 
A1BFE SMILES           ACDLabs              14.52   "FC(F)(F)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)NC(C=N)CC1CCNC1=O)C(C)(C)C"                                                                                                                                                            
A1BFE InChI            InChI                1.06    "InChI=1S/C25H32F3N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-13-16-7-5-4-6-14(16)11-18(33)21(35)31-17(12-29)10-15-8-9-30-20(15)34/h4-7,12,15,17-19,29H,8-11,13H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t15-,17-,18-,19+/m0/s1" 
A1BFE InChIKey         InChI                1.06    PFRRKDXMXGNRNI-DSLXNQLJSA-N                                                                                                                                                                                                     
A1BFE SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N"                                                                                                                                          
A1BFE SMILES           CACTVS               3.385   "CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N"                                                                                                                                                
A1BFE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F"                                                                                                                                     
A1BFE SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)C(C(=O)N1Cc2ccccc2CC1C(=O)NC(CC3CCNC3=O)C=N)NC(=O)C(F)(F)F"                                                                                                                                                            
# 
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 
A1BFE "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide"                                                         
A1BFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-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 
A1BFE "Create component" 2024-11-04 RCSB 
A1BFE "Modify PCM"       2024-11-04 RCSB 
A1BFE "Initial release"  2025-11-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BFE 
_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               C20 
_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      ? 
# 
