data_A1ALL
# 
_chem_comp.id                                    A1ALL 
_chem_comp.name                                  "4'-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][1,1'-biphenyl]-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-09 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        466.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALL 
_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        9BBR 
_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 
A1ALL C13  C1  C 0 1 N N R N N N -19.559 16.664 -26.801 -1.485 0.590  -0.375 C13  A1ALL 1  
A1ALL C15  C2  C 0 1 N N N N N N -19.218 14.181 -27.116 -1.174 2.975  0.303  C15  A1ALL 2  
A1ALL C17  C3  C 0 1 N N N N N N -20.079 13.521 -28.220 -1.515 4.023  1.365  C17  A1ALL 3  
A1ALL C20  C4  C 0 1 Y N N N N N -19.573 16.583 -22.819 2.312  0.669  -0.507 C20  A1ALL 4  
A1ALL C21  C5  C 0 1 Y N N N N N -19.849 15.260 -22.374 2.657  -0.404 0.318  C21  A1ALL 5  
A1ALL C22  C6  C 0 1 Y N N N N N -20.396 14.976 -21.103 3.982  -0.711 0.529  C22  A1ALL 6  
A1ALL C24  C7  C 0 1 Y N N N N N -21.308 15.684 -18.811 6.407  -0.282 0.148  C24  A1ALL 7  
A1ALL C26  C8  C 0 1 Y N N N N N -21.437 16.296 -16.421 8.082  -1.662 1.176  C26  A1ALL 8  
A1ALL C02  C9  C 0 1 N N N N N N -16.143 21.343 -24.725 -7.661 0.058  0.182  C02  A1ALL 9  
A1ALL C04  C10 C 0 1 N N N N N N -18.205 22.519 -24.511 -7.480 -0.331 2.465  C04  A1ALL 10 
A1ALL C05  C11 C 0 1 N N N N N N -18.374 21.470 -25.642 -6.293 -1.077 1.815  C05  A1ALL 11 
A1ALL C06  C12 C 0 1 N N S N N N -17.065 20.623 -25.691 -6.249 -0.434 0.409  C06  A1ALL 12 
A1ALL C07  C13 C 0 1 N N N N N N -16.500 20.542 -27.117 -5.869 -1.475 -0.645 C07  A1ALL 13 
A1ALL C08  C14 C 0 1 N N S N N N -17.458 19.813 -28.082 -4.405 -1.880 -0.457 C08  A1ALL 14 
A1ALL C09  C15 C 0 1 N N N N N N -16.888 19.933 -29.507 -4.073 -3.011 -1.397 C09  A1ALL 15 
A1ALL C12  C16 C 0 1 N N N N N N -19.038 18.096 -27.171 -2.326 -0.643 -0.169 C12  A1ALL 16 
A1ALL C14  C17 C 0 1 N N N N N N -18.794 15.584 -27.512 -1.920 1.675  0.612  C14  A1ALL 17 
A1ALL C16  C18 C 0 1 N N N N N N -17.987 13.339 -26.849 -1.595 3.489  -1.075 C16  A1ALL 18 
A1ALL C19  C19 C 0 1 N N N N N N -19.033 16.895 -24.212 0.890  1.000  -0.734 C19  A1ALL 19 
A1ALL C23  C20 C 0 1 Y N N N N N -20.760 15.986 -20.171 4.980  0.049  -0.080 C23  A1ALL 20 
A1ALL C25  C21 C 0 1 Y N N N N N -20.980 16.506 -17.715 6.753  -1.357 0.966  C25  A1ALL 21 
A1ALL C27  C22 C 0 1 Y N N N N N -22.267 15.213 -16.161 9.072  -0.902 0.574  C27  A1ALL 22 
A1ALL C29  C23 C 0 1 Y N N N N N -22.626 14.347 -17.211 8.733  0.163  -0.245 C29  A1ALL 23 
A1ALL C30  C24 C 0 1 Y N N N N N -22.157 14.585 -18.506 7.407  0.476  -0.460 C30  A1ALL 24 
A1ALL C31  C25 C 0 1 Y N N N N N -20.487 17.304 -20.637 4.637  1.121  -0.905 C31  A1ALL 25 
A1ALL C32  C26 C 0 1 Y N N N N N -19.946 17.585 -21.909 3.312  1.434  -1.112 C32  A1ALL 26 
A1ALL F28  F1  F 0 1 N N N N N N -22.689 15.009 -14.934 10.373 -1.204 0.783  F28  A1ALL 27 
A1ALL N03  N1  N 0 1 N N N N N N -16.801 22.392 -24.083 -8.328 0.104  1.348  N03  A1ALL 28 
A1ALL N10  N2  N 0 1 N N N N N N -17.304 20.709 -30.407 -3.151 -2.865 -2.272 N10  A1ALL 29 
A1ALL N11  N3  N 0 1 N N N N N N -17.758 18.395 -27.727 -3.541 -0.734 -0.747 N11  A1ALL 30 
A1ALL N18  N4  N 0 1 N N N N N N -19.726 16.461 -25.352 -0.075 0.263  -0.149 N18  A1ALL 31 
A1ALL O01  O1  O 0 1 N N N N N N -14.967 21.083 -24.511 -8.123 0.371  -0.895 O01  A1ALL 32 
A1ALL O33  O2  O 0 1 N N N N N N -18.027 17.587 -24.315 0.591  1.937  -1.448 O33  A1ALL 33 
A1ALL O34  O3  O 0 1 N N N N N N -19.835 19.002 -27.014 -1.911 -1.553 0.516  O34  A1ALL 34 
A1ALL H131 H1  H 0 0 N N N N N N -20.574 16.623 -27.222 -1.615 0.953  -1.394 H131 A1ALL 35 
A1ALL H151 H2  H 0 0 N N N N N N -19.817 14.238 -26.195 -0.101 2.788  0.309  H151 A1ALL 36 
A1ALL H172 H3  H 0 0 N N N N N N -20.369 12.508 -27.903 -1.215 3.657  2.347  H172 A1ALL 37 
A1ALL H173 H4  H 0 0 N N N N N N -20.983 14.125 -28.390 -0.984 4.949  1.145  H173 A1ALL 38 
A1ALL H171 H5  H 0 0 N N N N N N -19.497 13.461 -29.152 -2.589 4.210  1.359  H171 A1ALL 39 
A1ALL H211 H6  H 0 0 N N N N N N -19.631 14.436 -23.038 1.884  -0.993 0.791  H211 A1ALL 40 
A1ALL H221 H7  H 0 0 N N N N N N -20.545 13.943 -20.826 4.249  -1.541 1.167  H221 A1ALL 41 
A1ALL H261 H8  H 0 0 N N N N N N -21.150 16.967 -15.625 8.351  -2.494 1.809  H261 A1ALL 42 
A1ALL H042 H9  H 0 0 N N N N N N -18.886 22.300 -23.675 -8.035 -1.000 3.122  H042 A1ALL 43 
A1ALL H041 H10 H 0 0 N N N N N N -18.404 23.532 -24.890 -7.121 0.533  3.024  H041 A1ALL 44 
A1ALL H052 H11 H 0 0 N N N N N N -19.235 20.820 -25.426 -5.368 -0.888 2.360  H052 A1ALL 45 
A1ALL H051 H12 H 0 0 N N N N N N -18.530 21.977 -26.605 -6.493 -2.146 1.749  H051 A1ALL 46 
A1ALL H061 H13 H 0 0 N N N N N N -17.275 19.609 -25.320 -5.547 0.400  0.393  H061 A1ALL 47 
A1ALL H071 H14 H 0 0 N N N N N N -16.331 21.563 -27.490 -6.506 -2.353 -0.534 H071 A1ALL 48 
A1ALL H072 H15 H 0 0 N N N N N N -15.544 19.999 -27.089 -6.004 -1.051 -1.640 H072 A1ALL 49 
A1ALL H081 H16 H 0 0 N N N N N N -18.409 20.366 -28.069 -4.247 -2.204 0.571  H081 A1ALL 50 
A1ALL H091 H17 H 0 0 N N N N N N -16.055 19.293 -29.758 -4.612 -3.944 -1.331 H091 A1ALL 51 
A1ALL H142 H18 H 0 0 N N N N N N -17.725 15.703 -27.280 -2.993 1.841  0.520  H142 A1ALL 52 
A1ALL H141 H19 H 0 0 N N N N N N -18.949 15.702 -28.595 -1.688 1.356  1.628  H141 A1ALL 53 
A1ALL H163 H20 H 0 0 N N N N N N -18.293 12.322 -26.562 -2.669 3.676  -1.080 H163 A1ALL 54 
A1ALL H162 H21 H 0 0 N N N N N N -17.370 13.293 -27.758 -1.064 4.415  -1.295 H162 A1ALL 55 
A1ALL H161 H22 H 0 0 N N N N N N -17.404 13.791 -26.033 -1.353 2.743  -1.831 H161 A1ALL 56 
A1ALL H251 H23 H 0 0 N N N N N N -20.333 17.352 -17.892 5.982  -1.949 1.436  H251 A1ALL 57 
A1ALL H291 H24 H 0 0 N N N N N N -23.264 13.498 -17.016 9.509  0.753  -0.711 H291 A1ALL 58 
A1ALL H301 H25 H 0 0 N N N N N N -22.449 13.913 -19.300 7.144  1.306  -1.098 H301 A1ALL 59 
A1ALL H311 H26 H 0 0 N N N N N N -20.706 18.133 -19.981 5.411  1.709  -1.376 H311 A1ALL 60 
A1ALL H321 H27 H 0 0 N N N N N N -19.813 18.618 -22.196 3.047  2.266  -1.747 H321 A1ALL 61 
A1ALL H031 H28 H 0 0 N N N N N N -16.369 22.990 -23.408 -9.252 0.386  1.440  H031 A1ALL 62 
A1ALL H101 H29 H 0 0 N N N N N N -16.781 20.614 -31.254 -2.937 -3.592 -2.877 H101 A1ALL 63 
A1ALL H111 H30 H 0 0 N N N N N N -17.081 17.674 -27.875 -3.842 -0.040 -1.355 H111 A1ALL 64 
A1ALL H181 H31 H 0 0 N N N N N N -20.511 15.883 -25.130 0.164  -0.485 0.420  H181 A1ALL 65 
# 
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 
A1ALL C02 O01  DOUB N N 1  
A1ALL N03 C02  SING N N 2  
A1ALL C04 N03  SING N N 3  
A1ALL C05 C04  SING N N 4  
A1ALL C06 C05  SING N N 5  
A1ALL C07 C06  SING N N 6  
A1ALL C08 C07  SING N N 7  
A1ALL N10 C09  DOUB N N 8  
A1ALL C09 C08  SING N N 9  
A1ALL N11 C08  SING N N 10 
A1ALL C12 N11  SING N N 11 
A1ALL C15 C14  SING N N 12 
A1ALL C16 C15  SING N N 13 
A1ALL C17 C15  SING N N 14 
A1ALL C14 C13  SING N N 15 
A1ALL N18 C13  SING N N 16 
A1ALL C19 N18  SING N N 17 
A1ALL C21 C20  DOUB Y N 18 
A1ALL C22 C21  SING Y N 19 
A1ALL C23 C22  DOUB Y N 20 
A1ALL C25 C24  DOUB Y N 21 
A1ALL C26 C25  SING Y N 22 
A1ALL C27 C26  DOUB Y N 23 
A1ALL F28 C27  SING N N 24 
A1ALL C29 C27  SING Y N 25 
A1ALL C30 C29  DOUB Y N 26 
A1ALL C24 C23  SING N N 27 
A1ALL C31 C23  SING Y N 28 
A1ALL C32 C31  DOUB Y N 29 
A1ALL C20 C19  SING N N 30 
A1ALL O33 C19  DOUB N N 31 
A1ALL C13 C12  SING N N 32 
A1ALL O34 C12  DOUB N N 33 
A1ALL C02 C06  SING N N 34 
A1ALL C20 C32  SING Y N 35 
A1ALL C24 C30  SING Y N 36 
A1ALL C13 H131 SING N N 37 
A1ALL C15 H151 SING N N 38 
A1ALL C17 H172 SING N N 39 
A1ALL C17 H173 SING N N 40 
A1ALL C17 H171 SING N N 41 
A1ALL C21 H211 SING N N 42 
A1ALL C22 H221 SING N N 43 
A1ALL C26 H261 SING N N 44 
A1ALL C04 H042 SING N N 45 
A1ALL C04 H041 SING N N 46 
A1ALL C05 H052 SING N N 47 
A1ALL C05 H051 SING N N 48 
A1ALL C06 H061 SING N N 49 
A1ALL C07 H071 SING N N 50 
A1ALL C07 H072 SING N N 51 
A1ALL C08 H081 SING N N 52 
A1ALL C09 H091 SING N N 53 
A1ALL C14 H142 SING N N 54 
A1ALL C14 H141 SING N N 55 
A1ALL C16 H163 SING N N 56 
A1ALL C16 H162 SING N N 57 
A1ALL C16 H161 SING N N 58 
A1ALL C25 H251 SING N N 59 
A1ALL C29 H291 SING N N 60 
A1ALL C30 H301 SING N N 61 
A1ALL C31 H311 SING N N 62 
A1ALL C32 H321 SING N N 63 
A1ALL N03 H031 SING N N 64 
A1ALL N10 H101 SING N N 65 
A1ALL N11 H111 SING N N 66 
A1ALL N18 H181 SING N N 67 
# 
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 
A1ALL SMILES           ACDLabs              12.01 "Fc1ccc(cc1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                        
A1ALL InChI            InChI                1.06  "InChI=1S/C26H31FN4O3/c1-16(2)13-23(26(34)30-22(15-28)14-20-11-12-29-24(20)32)31-25(33)19-5-3-17(4-6-19)18-7-9-21(27)10-8-18/h3-10,15-16,20,22-23,28H,11-14H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t20-,22+,23-/m0/s1" 
A1ALL InChIKey         InChI                1.06  UREDICMZMLAWQZ-WWNPGLIZSA-N                                                                                                                                                                                         
A1ALL SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H](NC(=O)c1ccc(cc1)c2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N"                                                                                                                                         
A1ALL SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc(F)cc2)C(=O)N[CH](C[CH]3CCNC3=O)C=N"                                                                                                                                               
A1ALL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)F"                                                                                                                                          
A1ALL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)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 
A1ALL "SYSTEMATIC NAME" ACDLabs              12.01 "4'-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][1,1'-biphenyl]-4-carboxamide"                             
A1ALL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{R})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-(4-fluorophenyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ALL "Create component" 2024-04-09 RCSB 
A1ALL "Modify PCM"       2024-09-27 PDBE 
A1ALL "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALL 
_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               C09 
_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      ? 
# 
