data_A1ALX
# 
_chem_comp.id                                    A1ALX 
_chem_comp.name                                  "3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H33 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_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                        513.028 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALX 
_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        9BC0 
_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 
A1ALX C10  C1  C  0 1 Y N N N N N -15.756 4.496  0.190  -1.788  -0.743 0.298  C10  A1ALX 1  
A1ALX N12  N1  N  0 1 N N N N N N -16.101 1.902  0.246  0.522   -0.986 -0.467 N12  A1ALX 2  
A1ALX C13  C2  C  0 1 N N S N N N -15.937 0.603  0.859  1.931   -1.302 -0.220 C13  A1ALX 3  
A1ALX C15  C3  C  0 1 N N N N N N -18.179 0.006  -0.136 3.625   -3.139 -0.170 C15  A1ALX 4  
A1ALX C17  C4  C  0 1 N N N N N N -18.886 -0.723 -1.260 3.941   -4.552 -0.664 C17  A1ALX 5  
A1ALX C20  C5  C  0 1 N N S N N N -12.691 -0.949 2.575  4.919   0.690  -1.543 C20  A1ALX 6  
A1ALX C21  C6  C  0 1 N N N N N N -12.025 -0.011 3.632  6.118   1.135  -0.704 C21  A1ALX 7  
A1ALX C22  C7  C  0 1 N N S N N N -12.144 1.569  3.236  5.625   1.909  0.520  C22  A1ALX 8  
A1ALX C26  C8  C  0 1 N N N N N N -11.380 1.854  2.248  4.944   3.229  0.088  C26  A1ALX 9  
A1ALX C28  C9  C  0 1 N N N N N N -12.732 -2.323 3.107  5.407   0.008  -2.795 C28  A1ALX 10 
A1ALX C01  C10 C  0 1 N N N N N N -16.523 13.191 -2.662 -10.652 1.413  0.163  C01  A1ALX 11 
A1ALX C03  C11 C  0 1 Y N N N N N -17.012 10.903 -2.706 -8.451  1.243  -0.719 C03  A1ALX 12 
A1ALX C04  C12 C  0 1 Y N N N N N -17.640 9.810  -3.230 -8.077  0.667  0.488  C04  A1ALX 13 
A1ALX C05  C13 C  0 1 Y N N N N N -17.416 8.549  -2.693 -6.770  0.276  0.691  C05  A1ALX 14 
A1ALX C06  C14 C  0 1 Y N N N N N -16.545 8.403  -1.626 -5.824  0.460  -0.317 C06  A1ALX 15 
A1ALX C07  C15 C  0 1 Y N N N N N -16.265 6.995  -0.980 -4.419  0.041  -0.102 C07  A1ALX 16 
A1ALX C08  C16 C  0 1 Y N N N N N -14.972 6.656  -0.589 -4.041  -0.534 1.111  C08  A1ALX 17 
A1ALX C09  C17 C  0 1 Y N N N N N -14.712 5.396  0.004  -2.736  -0.928 1.310  C09  A1ALX 18 
A1ALX C11  C18 C  0 1 N N N N N N -15.530 3.099  0.854  -0.390  -1.165 0.509  C11  A1ALX 19 
A1ALX C14  C19 C  0 1 N N N N N N -16.684 -0.408 -0.025 2.191   -2.772 -0.558 C14  A1ALX 20 
A1ALX C16  C20 C  0 1 N N N N N N -18.903 -0.224 1.232  3.770   -3.087 1.353  C16  A1ALX 21 
A1ALX C18  C21 C  0 1 N N N N N N -14.470 0.198  1.048  2.802   -0.427 -1.083 C18  A1ALX 22 
A1ALX C23  C22 C  0 1 N N N N N N -11.680 2.497  4.476  6.794   2.357  1.370  C23  A1ALX 23 
A1ALX C25  C23 C  0 1 N N N N N N -10.061 2.779  2.819  5.379   4.192  1.215  C25  A1ALX 24 
A1ALX C32  C24 C  0 1 Y N N N N N -17.051 4.839  -0.190 -2.169  -0.162 -0.915 C32  A1ALX 25 
A1ALX C33  C25 C  0 1 Y N N N N N -17.309 6.099  -0.783 -3.474  0.227  -1.112 C33  A1ALX 26 
A1ALX C35  C26 C  0 1 Y N N N N N -15.919 9.497  -1.098 -6.203  1.040  -1.527 C35  A1ALX 27 
A1ALX C36  C27 C  0 1 Y N N N N N -16.144 10.752 -1.634 -7.512  1.423  -1.726 C36  A1ALX 28 
A1ALX N19  N2  N  0 1 N N N N N N -14.088 -0.511 2.301  4.099   -0.244 -0.766 N19  A1ALX 29 
A1ALX N24  N3  N  0 1 N N N N N N -10.327 3.207  4.033  6.633   3.639  1.740  N24  A1ALX 30 
A1ALX N29  N4  N  0 1 N N N N N N -11.808 -3.094 2.922  5.083   -1.208 -3.028 N29  A1ALX 31 
A1ALX O02  O1  O  0 1 N N N N N N -17.243 12.172 -3.251 -9.739  1.627  -0.916 O02  A1ALX 32 
A1ALX O27  O2  O  0 1 N N N N N N -12.240 2.625  5.502  7.739   1.659  1.674  O27  A1ALX 33 
A1ALX O30  O3  O  0 1 N N N N N N -13.656 0.453  0.208  2.336   0.114  -2.064 O30  A1ALX 34 
A1ALX O31  O4  O  0 1 N N N N N N -14.929 3.020  1.857  -0.061  -1.675 1.562  O31  A1ALX 35 
A1ALX CL34 CL1 CL 0 0 N N N N N N -13.028 4.981  0.495  -2.268  -1.656 2.815  CL34 A1ALX 36 
A1ALX H121 H1  H  0 0 N N N N N N -16.614 1.981  -0.609 0.246   -0.647 -1.333 H121 A1ALX 37 
A1ALX H131 H2  H  0 0 N N N N N N -16.418 0.608  1.848  2.165   -1.125 0.830  H131 A1ALX 38 
A1ALX H151 H3  H  0 0 N N N N N N -18.212 1.084  -0.352 4.317   -2.431 -0.625 H151 A1ALX 39 
A1ALX H172 H4  H  0 0 N N N N N N -19.937 -0.401 -1.302 3.837   -4.589 -1.748 H172 A1ALX 40 
A1ALX H171 H5  H  0 0 N N N N N N -18.393 -0.490 -2.215 4.962   -4.814 -0.387 H171 A1ALX 41 
A1ALX H173 H6  H  0 0 N N N N N N -18.842 -1.807 -1.079 3.248   -5.260 -0.208 H173 A1ALX 42 
A1ALX H201 H7  H  0 0 N N N N N N -12.100 -0.919 1.648  4.321   1.560  -1.813 H201 A1ALX 43 
A1ALX H212 H8  H  0 0 N N N N N N -10.960 -0.274 3.715  6.679   0.259  -0.378 H212 A1ALX 44 
A1ALX H211 H9  H  0 0 N N N N N N -12.518 -0.169 4.603  6.763   1.777  -1.304 H211 A1ALX 45 
A1ALX H221 H10 H  0 0 N N N N N N -13.203 1.784  3.031  4.937   1.299  1.105  H221 A1ALX 46 
A1ALX H261 H11 H  0 0 N N N N N N -11.942 2.434  1.501  5.321   3.564  -0.878 H261 A1ALX 47 
A1ALX H262 H12 H  0 0 N N N N N N -11.009 0.926  1.788  3.860   3.119  0.066  H262 A1ALX 48 
A1ALX H281 H13 H  0 0 N N N N N N -13.594 -2.651 3.669  6.030   0.545  -3.494 H281 A1ALX 49 
A1ALX H013 H14 H  0 0 N N N N N N -16.768 14.145 -3.152 -10.696 0.349  0.396  H013 A1ALX 50 
A1ALX H011 H15 H  0 0 N N N N N N -16.780 13.251 -1.594 -10.313 1.964  1.040  H011 A1ALX 51 
A1ALX H012 H16 H  0 0 N N N N N N -15.447 12.989 -2.770 -11.643 1.763  -0.126 H012 A1ALX 52 
A1ALX H041 H17 H  0 0 N N N N N N -18.314 9.926  -4.066 -8.810  0.524  1.268  H041 A1ALX 53 
A1ALX H051 H18 H  0 0 N N N N N N -17.918 7.686  -3.105 -6.480  -0.172 1.630  H051 A1ALX 54 
A1ALX H081 H19 H  0 0 N N N N N N -14.164 7.357  -0.739 -4.772  -0.673 1.894  H081 A1ALX 55 
A1ALX H141 H20 H  0 0 N N N N N N -16.613 -1.410 0.424  1.492   -3.401 -0.006 H141 A1ALX 56 
A1ALX H142 H21 H  0 0 N N N N N N -16.232 -0.422 -1.028 2.053   -2.928 -1.628 H142 A1ALX 57 
A1ALX H162 H22 H  0 0 N N N N N N -19.959 0.072  1.143  4.808   -3.277 1.625  H162 A1ALX 58 
A1ALX H163 H23 H  0 0 N N N N N N -18.842 -1.288 1.505  3.475   -2.101 1.712  H163 A1ALX 59 
A1ALX H161 H24 H  0 0 N N N N N N -18.417 0.382  2.010  3.130   -3.845 1.805  H161 A1ALX 60 
A1ALX H251 H25 H  0 0 N N N N N N -9.899  3.639  2.153  5.546   5.191  0.813  H251 A1ALX 61 
A1ALX H252 H26 H  0 0 N N N N N N -9.155  2.155  2.839  4.622   4.221  1.999  H252 A1ALX 62 
A1ALX H321 H27 H  0 0 N N N N N N -17.861 4.142  -0.032 -1.438  -0.017 -1.697 H321 A1ALX 63 
A1ALX H331 H28 H  0 0 N N N N N N -18.313 6.363  -1.081 -3.768  0.672  -2.051 H331 A1ALX 64 
A1ALX H351 H29 H  0 0 N N N N N N -15.247 9.381  -0.260 -5.473  1.184  -2.310 H351 A1ALX 65 
A1ALX H361 H30 H  0 0 N N N N N N -15.644 11.614 -1.218 -7.808  1.867  -2.665 H361 A1ALX 66 
A1ALX H191 H31 H  0 0 N N N N N N -14.795 -0.700 2.983  4.490   -0.730 -0.023 H191 A1ALX 67 
A1ALX H241 H32 H  0 0 N N N N N N -9.785  3.852  4.572  7.264   4.135  2.285  H241 A1ALX 68 
A1ALX H291 H33 H  0 0 N N N N N N -11.976 -3.987 3.340  5.398   -1.647 -3.834 H291 A1ALX 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 
A1ALX O02  C01  SING N N 1  
A1ALX C03  O02  SING N N 2  
A1ALX C04  C03  DOUB Y N 3  
A1ALX C05  C04  SING Y N 4  
A1ALX C06  C05  DOUB Y N 5  
A1ALX C08  C07  DOUB Y N 6  
A1ALX C09  C08  SING Y N 7  
A1ALX C13  N12  SING N N 8  
A1ALX C15  C14  SING N N 9  
A1ALX C16  C15  SING N N 10 
A1ALX C17  C15  SING N N 11 
A1ALX C14  C13  SING N N 12 
A1ALX C18  C13  SING N N 13 
A1ALX C20  N19  SING N N 14 
A1ALX C22  C21  SING N N 15 
A1ALX C23  C22  SING N N 16 
A1ALX C25  N24  SING N N 17 
A1ALX C26  C25  SING N N 18 
A1ALX N24  C23  SING N N 19 
A1ALX O27  C23  DOUB N N 20 
A1ALX C21  C20  SING N N 21 
A1ALX C28  C20  SING N N 22 
A1ALX N29  C28  DOUB N N 23 
A1ALX N19  C18  SING N N 24 
A1ALX O30  C18  DOUB N N 25 
A1ALX N12  C11  SING N N 26 
A1ALX O31  C11  DOUB N N 27 
A1ALX C11  C10  SING N N 28 
A1ALX C32  C10  SING Y N 29 
A1ALX C33  C32  DOUB Y N 30 
A1ALX C10  C09  DOUB Y N 31 
A1ALX CL34 C09  SING N N 32 
A1ALX C07  C06  SING N N 33 
A1ALX C35  C06  SING Y N 34 
A1ALX C36  C35  DOUB Y N 35 
A1ALX C03  C36  SING Y N 36 
A1ALX C07  C33  SING Y N 37 
A1ALX C22  C26  SING N N 38 
A1ALX N12  H121 SING N N 39 
A1ALX C13  H131 SING N N 40 
A1ALX C15  H151 SING N N 41 
A1ALX C17  H172 SING N N 42 
A1ALX C17  H171 SING N N 43 
A1ALX C17  H173 SING N N 44 
A1ALX C20  H201 SING N N 45 
A1ALX C21  H212 SING N N 46 
A1ALX C21  H211 SING N N 47 
A1ALX C22  H221 SING N N 48 
A1ALX C26  H261 SING N N 49 
A1ALX C26  H262 SING N N 50 
A1ALX C28  H281 SING N N 51 
A1ALX C01  H013 SING N N 52 
A1ALX C01  H011 SING N N 53 
A1ALX C01  H012 SING N N 54 
A1ALX C04  H041 SING N N 55 
A1ALX C05  H051 SING N N 56 
A1ALX C08  H081 SING N N 57 
A1ALX C14  H141 SING N N 58 
A1ALX C14  H142 SING N N 59 
A1ALX C16  H162 SING N N 60 
A1ALX C16  H163 SING N N 61 
A1ALX C16  H161 SING N N 62 
A1ALX C25  H251 SING N N 63 
A1ALX C25  H252 SING N N 64 
A1ALX C32  H321 SING N N 65 
A1ALX C33  H331 SING N N 66 
A1ALX C35  H351 SING N N 67 
A1ALX C36  H361 SING N N 68 
A1ALX N19  H191 SING N N 69 
A1ALX N24  H241 SING N N 70 
A1ALX N29  H291 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 
A1ALX SMILES           ACDLabs              12.01 "COc1ccc(cc1)c1ccc(c(Cl)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                                 
A1ALX InChI            InChI                1.06  "InChI=1S/C27H33ClN4O4/c1-16(2)12-24(27(35)31-20(15-29)13-19-10-11-30-25(19)33)32-26(34)22-9-6-18(14-23(22)28)17-4-7-21(36-3)8-5-17/h4-9,14-16,19-20,24,29H,10-13H2,1-3H3,(H,30,33)(H,31,35)(H,32,34)/b29-15+/t19-,20+,24-/m1/s1" 
A1ALX InChIKey         InChI                1.06  IAKAOWBZTOTWKP-WPLACLJPSA-N                                                                                                                                                                                                       
A1ALX SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2ccc(c(Cl)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N"                                                                                                                                                  
A1ALX SMILES           CACTVS               3.385 "COc1ccc(cc1)c2ccc(c(Cl)c2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N"                                                                                                                                                        
A1ALX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2Cl)c3ccc(cc3)OC"                                                                                                                                                 
A1ALX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2Cl)c3ccc(cc3)OC"                                                                                                                                                                   
# 
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 
A1ALX "SYSTEMATIC NAME" ACDLabs              12.01 "3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide"                             
A1ALX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-chloranyl-4-(4-methoxyphenyl)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 
A1ALX "Create component" 2024-04-10 RCSB 
A1ALX "Modify PCM"       2024-09-27 PDBE 
A1ALX "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALX 
_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               C28 
_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      ? 
# 
