data_A1ALD
# 
_chem_comp.id                                    A1ALD 
_chem_comp.name                                  "N-{(1E,2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(2-methyl-2H-indazol-4-yl)benzoyl]-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H34 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-08 
_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                        502.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALD 
_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        9BBV 
_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 
A1ALD C13  C1  C 0 1 N N S N N N -16.757 11.637 -26.965 6.584  -0.947 -0.605 C13  A1ALD 1  
A1ALD C17  C2  C 0 1 N N N N N N -18.214 11.255 -27.141 6.279  -2.461 -0.549 C17  A1ALD 2  
A1ALD C22  C3  C 0 1 Y N N N N N -19.386 15.586 -29.793 -1.632 0.150  -0.465 C22  A1ALD 3  
A1ALD C24  C4  C 0 1 Y N N N N N -20.624 14.905 -31.805 -3.195 -1.120 0.835  C24  A1ALD 4  
A1ALD C26  C5  C 0 1 Y N N N N N -21.166 16.494 -33.789 -5.552 -1.391 0.076  C26  A1ALD 5  
A1ALD C28  C6  C 0 1 Y N N N N N -22.426 17.934 -35.391 -7.031 -3.244 0.551  C28  A1ALD 6  
A1ALD C02  C7  C 0 1 N N N N N N -18.751 15.331 -28.440 -0.269 0.686  -0.653 C02  A1ALD 7  
A1ALD C04  C8  C 0 1 N N S N N N -18.725 15.689 -25.928 2.042  0.956  0.071  C04  A1ALD 8  
A1ALD C05  C9  C 0 1 N N N N N N -19.462 16.527 -24.854 2.111  2.381  0.623  C05  A1ALD 9  
A1ALD C06  C10 C 0 1 N N N N N N -19.341 18.045 -25.139 1.201  3.293  -0.202 C06  A1ALD 10 
A1ALD C07  C11 C 0 1 N N N N N N -17.881 18.499 -25.003 1.172  4.688  0.425  C07  A1ALD 11 
A1ALD C08  C12 C 0 1 N N N N N N -20.237 18.845 -24.182 1.735  3.387  -1.633 C08  A1ALD 12 
A1ALD C09  C13 C 0 1 N N N N N N -18.731 14.223 -25.452 3.030  0.085  0.804  C09  A1ALD 13 
A1ALD C11  C14 C 0 1 N N S N N N -17.475 12.268 -24.636 5.304  -0.464 1.485  C11  A1ALD 14 
A1ALD C12  C15 C 0 1 N N N N N N -16.536 11.397 -25.497 6.672  -0.366 0.807  C12  A1ALD 15 
A1ALD C14  C16 C 0 1 N N N N N N -15.964 10.751 -27.905 7.927  -0.864 -1.297 C14  A1ALD 16 
A1ALD C16  C17 C 0 1 N N N N N N -18.082 9.732  -27.573 7.114  -2.995 -1.735 C16  A1ALD 17 
A1ALD C19  C18 C 0 1 N N N N N N -17.041 12.275 -23.161 5.418  -0.001 2.915  C19  A1ALD 18 
A1ALD C23  C19 C 0 1 Y N N N N N -20.061 14.614 -30.547 -1.930 -0.623 0.661  C23  A1ALD 19 
A1ALD C25  C20 C 0 1 Y N N N N N -20.569 16.178 -32.423 -4.187 -0.854 -0.112 C25  A1ALD 20 
A1ALD C27  C21 C 0 1 Y N N N N N -21.872 17.646 -34.083 -5.752 -2.726 0.371  C27  A1ALD 21 
A1ALD C29  C22 C 0 1 Y N N N N N -22.272 17.064 -36.442 -8.149 -2.483 0.450  C29  A1ALD 22 
A1ALD C30  C23 C 0 1 Y N N N N N -21.542 15.846 -36.220 -8.055 -1.106 0.158  C30  A1ALD 23 
A1ALD C33  C24 C 0 1 N N N N N N -19.968 12.586 -36.869 -8.863 2.361  -0.512 C33  A1ALD 24 
A1ALD C34  C25 C 0 1 Y N N N N N -20.358 14.322 -35.045 -6.918 0.820  -0.306 C34  A1ALD 25 
A1ALD C35  C26 C 0 1 Y N N N N N -20.995 15.578 -34.900 -6.722 -0.517 -0.039 C35  A1ALD 26 
A1ALD C36  C27 C 0 1 Y N N N N N -19.881 17.130 -31.649 -3.891 -0.076 -1.234 C36  A1ALD 27 
A1ALD C37  C28 C 0 1 Y N N N N N -19.317 16.855 -30.397 -2.626 0.421  -1.409 C37  A1ALD 28 
A1ALD N03  N1  N 0 1 N N N N N N -19.312 15.873 -27.270 0.690  0.425  0.258  N03  A1ALD 29 
A1ALD N10  N2  N 0 1 N N N N N N -17.509 13.654 -25.102 4.344  0.383  0.773  N10  A1ALD 30 
A1ALD N15  N3  N 0 1 N N N N N N -16.800 9.624  -28.243 8.200  -2.026 -1.916 N15  A1ALD 31 
A1ALD N20  N4  N 0 1 N N N N N N -17.593 11.626 -22.226 4.725  0.995  3.322  N20  A1ALD 32 
A1ALD N31  N5  N 0 1 Y N N N N N -21.239 14.802 -37.092 -8.929 -0.128 0.000  N31  A1ALD 33 
A1ALD N32  N6  N 0 1 Y N N N N N -20.519 13.890 -36.351 -8.238 1.057  -0.280 N32  A1ALD 34 
A1ALD O01  O1  O 0 1 N N N N N N -17.717 14.670 -28.310 -0.011 1.362  -1.630 O01  A1ALD 35 
A1ALD O18  O2  O 0 1 N N N N N N -14.833 10.902 -28.331 8.651  0.109  -1.293 O18  A1ALD 36 
A1ALD O21  O3  O 0 1 N N N N N N -19.775 13.588 -25.383 2.642  -0.884 1.421  O21  A1ALD 37 
A1ALD H131 H1  H 0 0 N N N N N N -16.604 12.698 -27.213 5.822  -0.425 -1.184 H131 A1ALD 38 
A1ALD H171 H2  H 0 0 N N N N N N -18.697 11.856 -27.925 6.618  -2.893 0.392  H171 A1ALD 39 
A1ALD H172 H3  H 0 0 N N N N N N -18.775 11.360 -26.201 5.216  -2.651 -0.704 H172 A1ALD 40 
A1ALD H241 H4  H 0 0 N N N N N N -21.129 14.108 -32.331 -3.426 -1.717 1.705  H241 A1ALD 41 
A1ALD H281 H5  H 0 0 N N N N N N -22.972 18.853 -35.542 -7.137 -4.294 0.779  H281 A1ALD 42 
A1ALD H041 H6  H 0 0 N N N N N N -17.679 16.028 -25.955 2.285  0.966  -0.992 H041 A1ALD 43 
A1ALD H052 H7  H 0 0 N N N N N N -19.023 16.312 -23.869 1.783  2.384  1.663  H052 A1ALD 44 
A1ALD H051 H8  H 0 0 N N N N N N -20.526 16.247 -24.850 3.137  2.744  0.566  H051 A1ALD 45 
A1ALD H061 H9  H 0 0 N N N N N N -19.673 18.233 -26.171 0.192  2.881  -0.217 H061 A1ALD 46 
A1ALD H071 H10 H 0 0 N N N N N N -17.250 17.919 -25.693 2.181  5.100  0.440  H071 A1ALD 47 
A1ALD H073 H11 H 0 0 N N N N N N -17.805 19.569 -25.249 0.524  5.337  -0.163 H073 A1ALD 48 
A1ALD H072 H12 H 0 0 N N N N N N -17.541 18.335 -23.970 0.792  4.621  1.444  H072 A1ALD 49 
A1ALD H081 H13 H 0 0 N N N N N N -21.279 18.510 -24.289 2.744  3.799  -1.617 H081 A1ALD 50 
A1ALD H082 H14 H 0 0 N N N N N N -19.904 18.682 -23.146 1.755  2.392  -2.079 H082 A1ALD 51 
A1ALD H083 H15 H 0 0 N N N N N N -20.169 19.916 -24.425 1.086  4.036  -2.221 H083 A1ALD 52 
A1ALD H111 H16 H 0 0 N N N N N N -18.487 11.842 -24.695 4.962  -1.498 1.464  H111 A1ALD 53 
A1ALD H121 H17 H 0 0 N N N N N N -16.728 10.337 -25.275 7.405  -0.927 1.386  H121 A1ALD 54 
A1ALD H122 H18 H 0 0 N N N N N N -15.493 11.641 -25.248 6.976  0.680  0.752  H122 A1ALD 55 
A1ALD H162 H19 H 0 0 N N N N N N -18.109 9.079  -26.688 7.521  -3.978 -1.497 H162 A1ALD 56 
A1ALD H161 H20 H 0 0 N N N N N N -18.897 9.456  -28.258 6.501  -3.047 -2.635 H161 A1ALD 57 
A1ALD H191 H21 H 0 0 N N N N N N -16.191 12.888 -22.900 6.084  -0.510 3.596  H191 A1ALD 58 
A1ALD H231 H22 H 0 0 N N N N N N -20.152 13.613 -30.151 -1.163 -0.829 1.393  H231 A1ALD 59 
A1ALD H271 H23 H 0 0 N N N N N N -22.019 18.370 -33.295 -4.898 -3.381 0.464  H271 A1ALD 60 
A1ALD H291 H24 H 0 0 N N N N N N -22.689 17.290 -37.412 -9.119 -2.934 0.598  H291 A1ALD 61 
A1ALD H333 H25 H 0 0 N N N N N N -20.229 12.473 -37.932 -9.075 2.479  -1.575 H333 A1ALD 62 
A1ALD H332 H26 H 0 0 N N N N N N -18.874 12.581 -36.758 -9.793 2.423  0.053  H332 A1ALD 63 
A1ALD H331 H27 H 0 0 N N N N N N -20.399 11.752 -36.295 -8.187 3.151  -0.186 H331 A1ALD 64 
A1ALD H341 H28 H 0 0 N N N N N N -19.833 13.789 -34.266 -6.145 1.549  -0.498 H341 A1ALD 65 
A1ALD H361 H29 H 0 0 N N N N N N -19.782 18.131 -32.043 -4.659 0.132  -1.964 H361 A1ALD 66 
A1ALD H371 H30 H 0 0 N N N N N N -18.808 17.650 -29.873 -2.397 1.022  -2.277 H371 A1ALD 67 
A1ALD H031 H31 H 0 0 N N N N N N -20.151 16.410 -27.351 0.484  -0.115 1.037  H031 A1ALD 68 
A1ALD H101 H32 H 0 0 N N N N N N -16.665 14.186 -25.168 4.654  1.158  0.279  H101 A1ALD 69 
A1ALD H151 H33 H 0 0 N N N N N N -16.534 8.876  -28.851 9.012  -2.200 -2.418 H151 A1ALD 70 
A1ALD H201 H34 H 0 0 N N N N N N -17.143 11.781 -21.346 4.799  1.293  4.242  H201 A1ALD 71 
# 
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 
A1ALD C02 O01  DOUB N N 1  
A1ALD C07 C06  SING N N 2  
A1ALD C08 C06  SING N N 3  
A1ALD C06 C05  SING N N 4  
A1ALD C05 C04  SING N N 5  
A1ALD C09 C04  SING N N 6  
A1ALD C14 C13  SING N N 7  
A1ALD C17 C16  SING N N 8  
A1ALD C16 N15  SING N N 9  
A1ALD N15 C14  SING N N 10 
A1ALD O18 C14  DOUB N N 11 
A1ALD C13 C12  SING N N 12 
A1ALD C12 C11  SING N N 13 
A1ALD C19 C11  SING N N 14 
A1ALD N20 C19  DOUB N N 15 
A1ALD C11 N10  SING N N 16 
A1ALD N10 C09  SING N N 17 
A1ALD O21 C09  DOUB N N 18 
A1ALD C04 N03  SING N N 19 
A1ALD N03 C02  SING N N 20 
A1ALD C22 C02  SING N N 21 
A1ALD C23 C22  DOUB Y N 22 
A1ALD C27 C26  DOUB Y N 23 
A1ALD N31 C30  DOUB Y N 24 
A1ALD N32 N31  SING Y N 25 
A1ALD C33 N32  SING N N 26 
A1ALD C34 N32  SING Y N 27 
A1ALD C35 C34  DOUB Y N 28 
A1ALD C30 C29  SING Y N 29 
A1ALD C29 C28  DOUB Y N 30 
A1ALD C28 C27  SING Y N 31 
A1ALD C26 C25  SING N N 32 
A1ALD C36 C25  SING Y N 33 
A1ALD C37 C36  DOUB Y N 34 
A1ALD C25 C24  DOUB Y N 35 
A1ALD C24 C23  SING Y N 36 
A1ALD C13 C17  SING N N 37 
A1ALD C22 C37  SING Y N 38 
A1ALD C26 C35  SING Y N 39 
A1ALD C30 C35  SING Y N 40 
A1ALD C13 H131 SING N N 41 
A1ALD C17 H171 SING N N 42 
A1ALD C17 H172 SING N N 43 
A1ALD C24 H241 SING N N 44 
A1ALD C28 H281 SING N N 45 
A1ALD C04 H041 SING N N 46 
A1ALD C05 H052 SING N N 47 
A1ALD C05 H051 SING N N 48 
A1ALD C06 H061 SING N N 49 
A1ALD C07 H071 SING N N 50 
A1ALD C07 H073 SING N N 51 
A1ALD C07 H072 SING N N 52 
A1ALD C08 H081 SING N N 53 
A1ALD C08 H082 SING N N 54 
A1ALD C08 H083 SING N N 55 
A1ALD C11 H111 SING N N 56 
A1ALD C12 H121 SING N N 57 
A1ALD C12 H122 SING N N 58 
A1ALD C16 H162 SING N N 59 
A1ALD C16 H161 SING N N 60 
A1ALD C19 H191 SING N N 61 
A1ALD C23 H231 SING N N 62 
A1ALD C27 H271 SING N N 63 
A1ALD C29 H291 SING N N 64 
A1ALD C33 H333 SING N N 65 
A1ALD C33 H332 SING N N 66 
A1ALD C33 H331 SING N N 67 
A1ALD C34 H341 SING N N 68 
A1ALD C36 H361 SING N N 69 
A1ALD C37 H371 SING N N 70 
A1ALD N03 H031 SING N N 71 
A1ALD N10 H101 SING N N 72 
A1ALD N15 H151 SING N N 73 
A1ALD N20 H201 SING N N 74 
# 
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 
A1ALD SMILES           ACDLabs              12.01 "O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1cccc2nn(C)cc12"                                                                                                                                                                      
A1ALD InChI            InChI                1.06  "InChI=1S/C28H34N6O3/c1-17(2)13-25(28(37)31-21(15-29)14-20-11-12-30-26(20)35)32-27(36)19-9-7-18(8-10-19)22-5-4-6-24-23(22)16-34(3)33-24/h4-10,15-17,20-21,25,29H,11-14H2,1-3H3,(H,30,35)(H,31,37)(H,32,36)/b29-15+/t20-,21-,25+/m1/s1" 
A1ALD InChIKey         InChI                1.06  TVVGUBYSXPRERN-KSHAZORZSA-N                                                                                                                                                                                                            
A1ALD SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)c1ccc(cc1)c2cccc3nn(C)cc23)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N"                                                                                                                                                        
A1ALD SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1)c2cccc3nn(C)cc23)C(=O)N[CH](C[CH]4CCNC4=O)C=N"                                                                                                                                                             
A1ALD 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)c3cccc4c3cn(n4)C"                                                                                                                                                       
A1ALD SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3cccc4c3cn(n4)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 
A1ALD "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(1E,2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(2-methyl-2H-indazol-4-yl)benzoyl]-L-leucinamide"                                                        
A1ALD "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]-4-(2-methylindazol-4-yl)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 
A1ALD "Create component" 2024-04-08 RCSB 
A1ALD "Modify PCM"       2024-09-27 PDBE 
A1ALD "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALD 
_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               C19 
_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      ? 
# 
