data_A1ALM
# 
_chem_comp.id                                    A1ALM 
_chem_comp.name                                  "N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-methoxypyridin-3-yl)benzoyl]-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H33 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-09 
_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                        479.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALM 
_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        9BBW 
_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 
A1ALM C13  C1  C 0 1 N N S N N N 7.496  -19.507 19.210 -5.795 -1.631 0.280  C13  A1ALM 1  
A1ALM C17  C2  C 0 1 N N N N N N 6.555  -19.379 20.392 -5.244 -2.999 -0.185 C17  A1ALM 2  
A1ALM C22  C3  C 0 1 Y N N N N N 10.965 -16.762 22.309 1.981  0.551  0.854  C22  A1ALM 3  
A1ALM C24  C4  C 0 1 Y N N N N N 12.284 -15.027 23.480 3.797  -0.028 -0.606 C24  A1ALM 4  
A1ALM C26  C5  C 0 1 Y N N N N N 11.513 -12.604 23.932 6.116  -0.267 0.275  C26  A1ALM 5  
A1ALM C02  C6  C 0 1 N N N N N N 10.787 -18.163 21.753 0.545  0.835  1.055  C02  A1ALM 6  
A1ALM C04  C7  C 0 1 N N S N N N 11.179 -20.702 21.783 -1.707 1.168  0.187  C04  A1ALM 7  
A1ALM C05  C8  C 0 1 N N N N N N 11.844 -21.742 22.712 -1.854 2.676  -0.021 C05  A1ALM 8  
A1ALM C06  C9  C 0 1 N N N N N N 13.327 -21.371 22.925 -3.284 3.101  0.318  C06  A1ALM 9  
A1ALM C07  C10 C 0 1 N N N N N N 14.109 -21.441 21.608 -3.535 2.897  1.814  C07  A1ALM 10 
A1ALM C08  C11 C 0 1 N N N N N N 13.975 -22.248 23.999 -3.474 4.578  -0.033 C08  A1ALM 11 
A1ALM C09  C12 C 0 1 N N N N N N 9.703  -21.095 21.588 -2.559 0.436  -0.818 C09  A1ALM 12 
A1ALM C11  C13 C 0 1 N N S N N N 7.945  -21.805 19.955 -4.719 -0.379 -1.595 C11  A1ALM 13 
A1ALM C12  C14 C 0 1 N N N N N N 7.410  -20.971 18.793 -6.050 -0.720 -0.923 C12  A1ALM 14 
A1ALM C14  C15 C 0 1 N N N N N N 6.907  -18.667 18.094 -7.097 -1.971 0.972  C14  A1ALM 15 
A1ALM C16  C16 C 0 1 N N N N N N 5.299  -18.704 19.823 -5.918 -3.966 0.814  C16  A1ALM 16 
A1ALM C19  C17 C 0 1 N N N N N N 7.934  -23.282 19.592 -4.979 0.411  -2.852 C19  A1ALM 17 
A1ALM C23  C18 C 0 1 Y N N N N N 12.132 -16.337 22.977 2.459  0.236  -0.420 C23  A1ALM 18 
A1ALM C25  C19 C 0 1 Y N N N N N 11.299 -14.018 23.375 4.675  0.018  0.477  C25  A1ALM 19 
A1ALM C27  C20 C 0 1 Y N N N N N 12.406 -12.304 24.993 6.604  -0.576 -0.992 C27  A1ALM 20 
A1ALM C29  C21 C 0 1 Y N N N N N 12.013 -9.994  25.046 8.751  -0.801 -0.175 C29  A1ALM 21 
A1ALM C31  C22 C 0 1 N N N N N N 13.343 -8.653  26.499 10.422 -1.371 -1.764 C31  A1ALM 22 
A1ALM C32  C23 C 0 1 Y N N N N N 11.101 -10.140 23.990 8.339  -0.495 1.118  C32  A1ALM 23 
A1ALM C33  C24 C 0 1 Y N N N N N 10.880 -11.429 23.462 7.006  -0.223 1.355  C33  A1ALM 24 
A1ALM C34  C25 C 0 1 Y N N N N N 10.143 -14.467 22.698 4.199  0.338  1.749  C34  A1ALM 25 
A1ALM C35  C26 C 0 1 Y N N N N N 9.979  -15.776 22.189 2.862  0.603  1.937  C35  A1ALM 26 
A1ALM N03  N1  N 0 1 N N N N N N 11.325 -19.329 22.319 -0.304 0.785  0.010  N03  A1ALM 27 
A1ALM N10  N2  N 0 1 N N N N N N 9.292  -21.415 20.297 -3.899 0.417  -0.679 N10  A1ALM 28 
A1ALM N15  N3  N 0 1 N N N N N N 5.648  -18.222 18.472 -7.141 -3.285 1.254  N15  A1ALM 29 
A1ALM N20  N4  N 0 1 N N N N N N 6.938  -24.076 19.717 -4.500 1.591  -2.977 N20  A1ALM 30 
A1ALM N28  N5  N 0 1 Y N N N N N 12.662 -11.088 25.544 7.885  -0.829 -1.175 N28  A1ALM 31 
A1ALM O01  O1  O 0 1 N N N N N N 10.130 -18.327 20.713 0.130  1.114  2.163  O01  A1ALM 32 
A1ALM O18  O2  O 0 1 N N N N N N 7.441  -18.411 17.016 -7.973 -1.174 1.234  O18  A1ALM 33 
A1ALM O21  O3  O 0 1 N N N N N N 8.912  -21.118 22.544 -2.038 -0.135 -1.752 O21  A1ALM 34 
A1ALM O30  O4  O 0 1 N N N N N N 12.263 -8.754  25.593 10.058 -1.069 -0.415 O30  A1ALM 35 
A1ALM H131 H1  H 0 0 N N N N N N 8.524  -19.207 19.461 -5.103 -1.158 0.976  H131 A1ALM 36 
A1ALM H172 H2  H 0 0 N N N N N N 7.005  -18.758 21.180 -5.553 -3.217 -1.207 H172 A1ALM 37 
A1ALM H171 H3  H 0 0 N N N N N N 6.310  -20.370 20.801 -4.159 -3.035 -0.091 H171 A1ALM 38 
A1ALM H241 H4  H 0 0 N N N N N N 13.211 -14.780 23.976 4.168  -0.272 -1.591 H241 A1ALM 39 
A1ALM H041 H5  H 0 0 N N N N N N 11.677 -20.754 20.804 -2.030 0.907  1.195  H041 A1ALM 40 
A1ALM H052 H6  H 0 0 N N N N N N 11.778 -22.739 22.252 -1.154 3.203  0.628  H052 A1ALM 41 
A1ALM H051 H7  H 0 0 N N N N N N 11.326 -21.751 23.682 -1.639 2.922  -1.061 H051 A1ALM 42 
A1ALM H061 H8  H 0 0 N N N N N N 13.361 -20.330 23.278 -3.988 2.498  -0.255 H061 A1ALM 43 
A1ALM H073 H9  H 0 0 N N N N N N 13.621 -20.802 20.857 -4.572 3.141  2.044  H073 A1ALM 44 
A1ALM H072 H10 H 0 0 N N N N N N 15.138 -21.091 21.774 -3.339 1.857  2.076  H072 A1ALM 45 
A1ALM H071 H11 H 0 0 N N N N N N 14.129 -22.480 21.248 -2.873 3.547  2.386  H071 A1ALM 46 
A1ALM H083 H12 H 0 0 N N N N N N 13.394 -22.178 24.930 -3.295 4.724  -1.099 H083 A1ALM 47 
A1ALM H082 H13 H 0 0 N N N N N N 13.994 -23.293 23.656 -4.493 4.881  0.209  H082 A1ALM 48 
A1ALM H081 H14 H 0 0 N N N N N N 15.003 -21.903 24.182 -2.770 5.182  0.539  H081 A1ALM 49 
A1ALM H111 H15 H 0 0 N N N N N N 7.287  -21.654 20.823 -4.193 -1.299 -1.848 H111 A1ALM 50 
A1ALM H121 H16 H 0 0 N N N N N N 6.365  -21.242 18.584 -6.697 -1.232 -1.635 H121 A1ALM 51 
A1ALM H122 H17 H 0 0 N N N N N N 8.020  -21.143 17.894 -6.534 0.198  -0.587 H122 A1ALM 52 
A1ALM H161 H18 H 0 0 N N N N N N 4.473  -19.428 19.765 -6.166 -4.905 0.321  H161 A1ALM 53 
A1ALM H162 H19 H 0 0 N N N N N N 5.001  -17.859 20.461 -5.260 -4.148 1.664  H162 A1ALM 54 
A1ALM H191 H20 H 0 0 N N N N N N 8.848  -23.698 19.193 -5.571 -0.018 -3.647 H191 A1ALM 55 
A1ALM H231 H21 H 0 0 N N N N N N 12.940 -17.041 23.109 1.780  0.199  -1.259 H231 A1ALM 56 
A1ALM H271 H22 H 0 0 N N N N N N 12.946 -13.140 25.412 5.927  -0.609 -1.832 H271 A1ALM 57 
A1ALM H311 H23 H 0 0 N N N N N N 13.428 -7.616  26.855 9.876  -2.253 -2.099 H311 A1ALM 58 
A1ALM H312 H24 H 0 0 N N N N N N 13.167 -9.321  27.355 10.173 -0.525 -2.405 H312 A1ALM 59 
A1ALM H313 H25 H 0 0 N N N N N N 14.275 -8.944  25.992 11.493 -1.565 -1.817 H313 A1ALM 60 
A1ALM H321 H26 H 0 0 N N N N N N 10.579 -9.283  23.590 9.054  -0.475 1.928  H321 A1ALM 61 
A1ALM H331 H27 H 0 0 N N N N N N 10.181 -11.526 22.644 6.660  0.018  2.349  H331 A1ALM 62 
A1ALM H341 H28 H 0 0 N N N N N N 9.333  -13.766 22.561 4.881  0.378  2.586  H341 A1ALM 63 
A1ALM H351 H29 H 0 0 N N N N N N 9.056  -16.025 21.687 2.494  0.850  2.922  H351 A1ALM 64 
A1ALM H031 H30 H 0 0 N N N N N N 11.855 -19.223 23.160 0.013  0.495  -0.860 H031 A1ALM 65 
A1ALM H101 H31 H 0 0 N N N N N N 9.970  -21.372 19.563 -4.321 0.931  0.028  H101 A1ALM 66 
A1ALM H151 H32 H 0 0 N N N N N N 5.056  -17.650 17.904 -7.885 -3.726 1.693  H151 A1ALM 67 
A1ALM H201 H33 H 0 0 N N N N N N 7.158  -25.004 19.416 -4.667 2.099  -3.786 H201 A1ALM 68 
# 
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 
A1ALM C02 O01  DOUB N N 1  
A1ALM C07 C06  SING N N 2  
A1ALM C08 C06  SING N N 3  
A1ALM C06 C05  SING N N 4  
A1ALM C05 C04  SING N N 5  
A1ALM C09 C04  SING N N 6  
A1ALM C14 C13  SING N N 7  
A1ALM C17 C16  SING N N 8  
A1ALM C16 N15  SING N N 9  
A1ALM N15 C14  SING N N 10 
A1ALM O18 C14  DOUB N N 11 
A1ALM C13 C12  SING N N 12 
A1ALM C12 C11  SING N N 13 
A1ALM C19 C11  SING N N 14 
A1ALM N20 C19  DOUB N N 15 
A1ALM C11 N10  SING N N 16 
A1ALM N10 C09  SING N N 17 
A1ALM O21 C09  DOUB N N 18 
A1ALM C04 N03  SING N N 19 
A1ALM N03 C02  SING N N 20 
A1ALM C22 C02  SING N N 21 
A1ALM C23 C22  DOUB Y N 22 
A1ALM C27 C26  DOUB Y N 23 
A1ALM C29 N28  DOUB Y N 24 
A1ALM C31 O30  SING N N 25 
A1ALM O30 C29  SING N N 26 
A1ALM C32 C29  SING Y N 27 
A1ALM C33 C32  DOUB Y N 28 
A1ALM N28 C27  SING Y N 29 
A1ALM C26 C25  SING N N 30 
A1ALM C34 C25  SING Y N 31 
A1ALM C35 C34  DOUB Y N 32 
A1ALM C25 C24  DOUB Y N 33 
A1ALM C24 C23  SING Y N 34 
A1ALM C13 C17  SING N N 35 
A1ALM C22 C35  SING Y N 36 
A1ALM C26 C33  SING Y N 37 
A1ALM C13 H131 SING N N 38 
A1ALM C17 H172 SING N N 39 
A1ALM C17 H171 SING N N 40 
A1ALM C24 H241 SING N N 41 
A1ALM C04 H041 SING N N 42 
A1ALM C05 H052 SING N N 43 
A1ALM C05 H051 SING N N 44 
A1ALM C06 H061 SING N N 45 
A1ALM C07 H073 SING N N 46 
A1ALM C07 H072 SING N N 47 
A1ALM C07 H071 SING N N 48 
A1ALM C08 H083 SING N N 49 
A1ALM C08 H082 SING N N 50 
A1ALM C08 H081 SING N N 51 
A1ALM C11 H111 SING N N 52 
A1ALM C12 H121 SING N N 53 
A1ALM C12 H122 SING N N 54 
A1ALM C16 H161 SING N N 55 
A1ALM C16 H162 SING N N 56 
A1ALM C19 H191 SING N N 57 
A1ALM C23 H231 SING N N 58 
A1ALM C27 H271 SING N N 59 
A1ALM C31 H311 SING N N 60 
A1ALM C31 H312 SING N N 61 
A1ALM C31 H313 SING N N 62 
A1ALM C32 H321 SING N N 63 
A1ALM C33 H331 SING N N 64 
A1ALM C34 H341 SING N N 65 
A1ALM C35 H351 SING N N 66 
A1ALM N03 H031 SING N N 67 
A1ALM N10 H101 SING N N 68 
A1ALM N15 H151 SING N N 69 
A1ALM N20 H201 SING N N 70 
# 
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 
A1ALM SMILES           ACDLabs              12.01 "COc1ccc(cn1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                                
A1ALM InChI            InChI                1.06  "InChI=1S/C26H33N5O4/c1-16(2)12-22(26(34)30-21(14-27)13-19-10-11-28-24(19)32)31-25(33)18-6-4-17(5-7-18)20-8-9-23(35-3)29-15-20/h4-9,14-16,19,21-22,27H,10-13H2,1-3H3,(H,28,32)(H,30,34)(H,31,33)/b27-14+/t19-,21-,22-/m0/s1" 
A1ALM InChIKey         InChI                1.06  NQIDETVWOWSWJR-ZFEVDKSVSA-N                                                                                                                                                                                                  
A1ALM SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cn1)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N"                                                                                                                                                 
A1ALM SMILES           CACTVS               3.385 "COc1ccc(cn1)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N"                                                                                                                                                       
A1ALM 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(nc3)OC"                                                                                                                                                 
A1ALM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(nc3)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 
A1ALM "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-methoxypyridin-3-yl)benzoyl]-L-leucinamide"                                                               
A1ALM "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-(6-methoxypyridin-3-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 
A1ALM "Create component" 2024-04-09 RCSB 
A1ALM "Modify PCM"       2024-09-27 PDBE 
A1ALM "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALM 
_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      ? 
# 
