data_A1ALN
# 
_chem_comp.id                                    A1ALN 
_chem_comp.name                                  "N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(1-methyl-1H-indazol-5-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                     2024-04-09 
_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                        502.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALN 
_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        9BBX 
_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 
A1ALN C13  C1  C 0 1 N N S N N N 7.095  -20.722 19.335 6.620   -1.352 -0.614 C13  A1ALN 1  
A1ALN C17  C2  C 0 1 N N N N N N 5.901  -20.665 20.293 6.132   -2.819 -0.588 C17  A1ALN 2  
A1ALN C22  C3  C 0 1 Y N N N N N 10.490 -18.075 22.573 -1.402  0.734  -0.486 C22  A1ALN 3  
A1ALN C24  C4  C 0 1 Y N N N N N 9.590  -15.905 23.145 -3.122  -0.361 0.784  C24  A1ALN 4  
A1ALN C26  C5  C 0 1 Y N N N N N 11.001 -14.135 24.265 -5.492  -0.330 0.013  C26  A1ALN 5  
A1ALN C28  C6  C 0 1 Y N N N N N 12.137 -12.661 25.888 -7.194  -1.426 1.306  C28  A1ALN 6  
A1ALN C02  C7  C 0 1 N N N N N N 10.301 -19.390 21.935 0.017   1.103  -0.659 C02  A1ALN 7  
A1ALN C04  C8  C 0 1 N N S N N N 10.694 -21.871 22.099 2.339   1.077  0.079  C04  A1ALN 8  
A1ALN C05  C9  C 0 1 N N N N N N 11.263 -22.813 23.109 2.577   2.473  0.658  C05  A1ALN 9  
A1ALN C06  C10 C 0 1 N N N N N N 12.704 -22.347 23.475 1.789   3.503  -0.154 C06  A1ALN 10 
A1ALN C07  C11 C 0 1 N N N N N N 13.555 -22.228 22.195 1.927   4.880  0.498  C07  A1ALN 11 
A1ALN C08  C12 C 0 1 N N N N N N 13.391 -23.369 24.422 2.340   3.557  -1.581 C08  A1ALN 12 
A1ALN C09  C13 C 0 1 N N N N N N 9.250  -22.209 21.732 3.209   0.079  0.799  C09  A1ALN 13 
A1ALN C11  C14 C 0 1 N N S N N N 7.751  -23.097 20.019 5.395   -0.754 1.480  C11  A1ALN 14 
A1ALN C12  C15 C 0 1 N N N N N N 7.335  -22.169 18.846 6.769   -0.811 0.809  C12  A1ALN 15 
A1ALN C14  C16 C 0 1 N N N N N N 6.630  -19.926 18.110 7.967   -1.421 -1.299 C14  A1ALN 16 
A1ALN C16  C17 C 0 1 N N N N N N 5.220  -19.317 19.904 6.904   -3.429 -1.779 C16  A1ALN 17 
A1ALN C19  C18 C 0 1 N N N N N N 7.763  -24.567 19.506 5.556   -0.334 2.918  C19  A1ALN 18 
A1ALN C23  C19 C 0 1 Y N N N N N 9.402  -17.172 22.577 -1.799  -0.017 0.624  C23  A1ALN 19 
A1ALN C25  C20 C 0 1 Y N N N N N 10.824 -15.463 23.704 -4.067  0.041  -0.161 C25  A1ALN 20 
A1ALN C27  C21 C 0 1 Y N N N N N 11.927 -13.890 25.334 -5.888  -1.077 1.130  C27  A1ALN 21 
A1ALN C29  C22 C 0 1 Y N N N N N 11.413 -11.565 25.406 -8.154  -1.041 0.371  C29  A1ALN 22 
A1ALN C30  C23 C 0 1 Y N N N N N 10.484 -11.753 24.352 -7.770  -0.284 -0.754 C30  A1ALN 23 
A1ALN C31  C24 C 0 1 Y N N N N N 10.314 -13.040 23.796 -6.430  0.070  -0.928 C31  A1ALN 24 
A1ALN C32  C25 C 0 1 Y N N N N N 9.950  -10.421 24.147 -8.988  -0.047 -1.524 C32  A1ALN 25 
A1ALN C35  C26 C 0 1 N N N N N N 12.194 -9.607  26.826 -10.333 -1.967 1.235  C35  A1ALN 26 
A1ALN C36  C27 C 0 1 Y N N N N N 11.860 -16.406 23.632 -3.673  0.795  -1.266 C36  A1ALN 27 
A1ALN C37  C28 C 0 1 Y N N N N N 11.689 -17.659 23.082 -2.350  1.140  -1.429 C37  A1ALN 28 
A1ALN N03  N1  N 0 1 N N N N N N 10.758 -20.505 22.633 0.931   0.711  0.251  N03  A1ALN 29 
A1ALN N10  N2  N 0 1 N N N N N N 9.131  -22.760 20.434 4.550   0.216  0.779  N10  A1ALN 30 
A1ALN N15  N3  N 0 1 N N N N N N 5.554  -19.127 18.483 8.101   -2.596 -1.938 N15  A1ALN 31 
A1ALN N20  N4  N 0 1 N N N N N N 6.850  -25.436 19.705 4.987   0.731  3.341  N20  A1ALN 32 
A1ALN N33  N5  N 0 1 Y N N N N N 10.508 -9.551  25.010 -9.974  -0.619 -0.893 N33  A1ALN 33 
A1ALN N34  N6  N 0 1 Y N N N N N 11.393 -10.240 25.772 -9.507  -1.234 0.273  N34  A1ALN 34 
A1ALN O01  O1  O 0 1 N N N N N N 9.842  -19.426 20.838 0.361   1.760  -1.622 O01  A1ALN 35 
A1ALN O18  O2  O 0 1 N N N N N N 7.105  -19.957 17.008 8.804   -0.544 -1.275 O18  A1ALN 36 
A1ALN O21  O3  O 0 1 N N N N N N 8.285  -22.058 22.428 2.703   -0.846 1.398  O21  A1ALN 37 
A1ALN H131 H1  H 0 0 N N N N N N 8.001  -20.290 19.784 5.931   -0.731 -1.187 H131 A1ALN 38 
A1ALN H171 H2  H 0 0 N N N N N N 6.233  -20.655 21.342 6.411   -3.305 0.347  H171 A1ALN 39 
A1ALN H172 H3  H 0 0 N N N N N N 5.221  -21.515 20.132 5.056   -2.875 -0.750 H172 A1ALN 40 
A1ALN H241 H4  H 0 0 N N N N N N 8.752  -15.224 23.160 -3.429  -0.941 1.641  H241 A1ALN 41 
A1ALN H281 H5  H 0 0 N N N N N N 12.852 -12.536 26.688 -7.485  -2.003 2.171  H281 A1ALN 42 
A1ALN H041 H6  H 0 0 N N N N N N 11.303 -21.926 21.185 2.588   1.076  -0.982 H041 A1ALN 43 
A1ALN H052 H7  H 0 0 N N N N N N 11.299 -23.829 22.688 2.245   2.497  1.696  H052 A1ALN 44 
A1ALN H051 H8  H 0 0 N N N N N N 10.634 -22.812 24.011 3.640   2.709  0.611  H051 A1ALN 45 
A1ALN H061 H9  H 0 0 N N N N N N 12.653 -21.368 23.973 0.738   3.217  -0.181 H061 A1ALN 46 
A1ALN H073 H10 H 0 0 N N N N N N 13.086 -21.508 21.508 2.979   5.166  0.525  H073 A1ALN 47 
A1ALN H072 H11 H 0 0 N N N N N N 14.565 -21.880 22.457 1.366   5.614  -0.080 H072 A1ALN 48 
A1ALN H071 H12 H 0 0 N N N N N N 13.621 -23.211 21.706 1.535   4.842  1.514  H071 A1ALN 49 
A1ALN H082 H13 H 0 0 N N N N N N 12.800 -23.470 25.344 2.242   2.576  -2.045 H082 A1ALN 50 
A1ALN H083 H14 H 0 0 N N N N N N 13.458 -24.346 23.921 1.778   4.291  -2.159 H083 A1ALN 51 
A1ALN H081 H15 H 0 0 N N N N N N 14.402 -23.015 24.672 3.391   3.843  -1.554 H081 A1ALN 52 
A1ALN H111 H16 H 0 0 N N N N N N 7.045  -22.993 20.856 4.930   -1.739 1.438  H111 A1ALN 53 
A1ALN H121 H17 H 0 0 N N N N N N 6.408  -22.554 18.396 7.426   -1.468 1.380  H121 A1ALN 54 
A1ALN H122 H18 H 0 0 N N N N N N 8.135  -22.164 18.091 7.198   0.190  0.774  H122 A1ALN 55 
A1ALN H162 H19 H 0 0 N N N N N N 4.130  -19.379 20.042 7.187   -4.458 -1.558 H162 A1ALN 56 
A1ALN H161 H20 H 0 0 N N N N N N 5.620  -18.491 20.510 6.295   -3.390 -2.682 H161 A1ALN 57 
A1ALN H191 H21 H 0 0 N N N N N N 8.621  -24.879 18.930 6.151   -0.933 3.592  H191 A1ALN 58 
A1ALN H231 H22 H 0 0 N N N N N N 8.449  -17.452 22.153 -1.068  -0.328 1.355  H231 A1ALN 59 
A1ALN H271 H23 H 0 0 N N N N N N 12.490 -14.726 25.722 -5.151  -1.380 1.858  H271 A1ALN 60 
A1ALN H311 H24 H 0 0 N N N N N N 9.622  -13.168 22.976 -6.127  0.650  -1.787 H311 A1ALN 61 
A1ALN H321 H25 H 0 0 N N N N N N 9.208  -10.163 23.406 -9.059  0.503  -2.451 H321 A1ALN 62 
A1ALN H351 H26 H 0 0 N N N N N N 11.954 -8.535  26.876 -10.700 -1.280 1.998  H351 A1ALN 63 
A1ALN H352 H27 H 0 0 N N N N N N 11.966 -10.079 27.793 -11.179 -2.420 0.717  H352 A1ALN 64 
A1ALN H353 H28 H 0 0 N N N N N N 13.263 -9.733  26.600 -9.735  -2.747 1.706  H353 A1ALN 65 
A1ALN H361 H29 H 0 0 N N N N N N 12.831 -16.140 24.023 -4.406  1.109  -1.995 H361 A1ALN 66 
A1ALN H371 H30 H 0 0 N N N N N N 12.531 -18.335 23.052 -2.045  1.724  -2.284 H371 A1ALN 67 
A1ALN H031 H31 H 0 0 N N N N N N 11.149 -20.368 23.543 0.657   0.186  1.019  H031 A1ALN 68 
A1ALN H101 H32 H 0 0 N N N N N N 9.922  -22.911 19.841 4.955   0.956  0.301  H101 A1ALN 69 
A1ALN H151 H33 H 0 0 N N N N N N 5.071  -18.505 17.867 8.888   -2.859 -2.440 H151 A1ALN 70 
A1ALN H201 H34 H 0 0 N N N N N N 7.071  -26.315 19.282 5.090   1.001  4.267  H201 A1ALN 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 
A1ALN C02 O01  DOUB N N 1  
A1ALN C07 C06  SING N N 2  
A1ALN C08 C06  SING N N 3  
A1ALN C06 C05  SING N N 4  
A1ALN C05 C04  SING N N 5  
A1ALN C09 C04  SING N N 6  
A1ALN C14 C13  SING N N 7  
A1ALN C17 C16  SING N N 8  
A1ALN C16 N15  SING N N 9  
A1ALN N15 C14  SING N N 10 
A1ALN O18 C14  DOUB N N 11 
A1ALN C13 C12  SING N N 12 
A1ALN C12 C11  SING N N 13 
A1ALN C19 C11  SING N N 14 
A1ALN N20 C19  DOUB N N 15 
A1ALN C11 N10  SING N N 16 
A1ALN N10 C09  SING N N 17 
A1ALN O21 C09  DOUB N N 18 
A1ALN C04 N03  SING N N 19 
A1ALN N03 C02  SING N N 20 
A1ALN C22 C02  SING N N 21 
A1ALN C23 C22  DOUB Y N 22 
A1ALN C27 C26  DOUB Y N 23 
A1ALN C30 C29  SING Y N 24 
A1ALN C31 C30  DOUB Y N 25 
A1ALN C32 C30  SING Y N 26 
A1ALN N34 N33  SING Y N 27 
A1ALN C35 N34  SING N N 28 
A1ALN N33 C32  DOUB Y N 29 
A1ALN C29 C28  DOUB Y N 30 
A1ALN C28 C27  SING Y N 31 
A1ALN C26 C25  SING N N 32 
A1ALN C36 C25  SING Y N 33 
A1ALN C37 C36  DOUB Y N 34 
A1ALN C25 C24  DOUB Y N 35 
A1ALN C24 C23  SING Y N 36 
A1ALN C13 C17  SING N N 37 
A1ALN C22 C37  SING Y N 38 
A1ALN C26 C31  SING Y N 39 
A1ALN C29 N34  SING Y N 40 
A1ALN C13 H131 SING N N 41 
A1ALN C17 H171 SING N N 42 
A1ALN C17 H172 SING N N 43 
A1ALN C24 H241 SING N N 44 
A1ALN C28 H281 SING N N 45 
A1ALN C04 H041 SING N N 46 
A1ALN C05 H052 SING N N 47 
A1ALN C05 H051 SING N N 48 
A1ALN C06 H061 SING N N 49 
A1ALN C07 H073 SING N N 50 
A1ALN C07 H072 SING N N 51 
A1ALN C07 H071 SING N N 52 
A1ALN C08 H082 SING N N 53 
A1ALN C08 H083 SING N N 54 
A1ALN C08 H081 SING N N 55 
A1ALN C11 H111 SING N N 56 
A1ALN C12 H121 SING N N 57 
A1ALN C12 H122 SING N N 58 
A1ALN C16 H162 SING N N 59 
A1ALN C16 H161 SING N N 60 
A1ALN C19 H191 SING N N 61 
A1ALN C23 H231 SING N N 62 
A1ALN C27 H271 SING N N 63 
A1ALN C31 H311 SING N N 64 
A1ALN C32 H321 SING N N 65 
A1ALN C35 H351 SING N N 66 
A1ALN C35 H352 SING N N 67 
A1ALN C35 H353 SING N N 68 
A1ALN C36 H361 SING N N 69 
A1ALN C37 H371 SING N N 70 
A1ALN N03 H031 SING N N 71 
A1ALN N10 H101 SING N N 72 
A1ALN N15 H151 SING N N 73 
A1ALN 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 
A1ALN SMILES           ACDLabs              12.01 "O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1cc2cnn(C)c2cc1"                                                                                                                                                                           
A1ALN InChI            InChI                1.06  "InChI=1S/C28H34N6O3/c1-17(2)12-24(28(37)32-23(15-29)14-21-10-11-30-26(21)35)33-27(36)19-6-4-18(5-7-19)20-8-9-25-22(13-20)16-31-34(25)3/h4-9,13,15-17,21,23-24,29H,10-12,14H2,1-3H3,(H,30,35)(H,32,37)(H,33,36)/b29-15+/t21-,23-,24-/m0/s1" 
A1ALN InChIKey         InChI                1.06  SZGLKCUCZFGXMB-UUJZHRNQSA-N                                                                                                                                                                                                                 
A1ALN SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc3n(C)ncc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N"                                                                                                                                                             
A1ALN SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc3n(C)ncc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=N"                                                                                                                                                                  
A1ALN 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)c3ccc4c(c3)cnn4C"                                                                                                                                                            
A1ALN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc4c(c3)cnn4C"                                                                                                                                                                           
# 
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 
A1ALN "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(1-methyl-1H-indazol-5-yl)benzoyl]-L-leucinamide"                                                           
A1ALN "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-(1-methylindazol-5-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 
A1ALN "Create component" 2024-04-09 RCSB 
A1ALN "Modify PCM"       2024-09-27 PDBE 
A1ALN "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALN 
_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      ? 
# 
