data_A1ALH
# 
_chem_comp.id                                    A1ALH 
_chem_comp.name                                  "N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H36 N4 O5" 
_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                        508.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALH 
_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        9BBT 
_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 
A1ALH C13  C1  C 0 1 N N S N N N 8.228  -20.160 18.859 -6.294 -1.663 0.326  C13  A1ALH 1  
A1ALH C17  C2  C 0 1 N N N N N N 7.392  -19.887 20.135 -5.760 -3.004 -0.228 C17  A1ALH 2  
A1ALH C22  C3  C 0 1 Y N N N N N 11.649 -17.164 21.927 1.489  0.546  0.627  C22  A1ALH 3  
A1ALH C24  C4  C 0 1 Y N N N N N 10.797 -14.902 22.456 3.236  0.048  -0.945 C24  A1ALH 4  
A1ALH C26  C5  C 0 1 Y N N N N N 12.077 -12.948 23.636 5.595  -0.215 -0.188 C26  A1ALH 5  
A1ALH C28  C6  C 0 1 Y N N N N N 11.470 -10.494 23.525 7.858  -0.466 0.583  C28  A1ALH 6  
A1ALH C02  C7  C 0 1 N N N N N N 11.515 -18.572 21.332 0.064  0.810  0.910  C02  A1ALH 7  
A1ALH C04  C8  C 0 1 N N S N N N 12.125 -21.105 21.397 -2.229 1.166  0.168  C04  A1ALH 8  
A1ALH C05  C9  C 0 1 N N N N N N 12.699 -22.079 22.494 -2.394 2.682  0.037  C05  A1ALH 9  
A1ALH C06  C10 C 0 1 N N N N N N 14.242 -22.258 22.439 -3.808 3.080  0.465  C06  A1ALH 10 
A1ALH C07  C11 C 0 1 N N N N N N 14.805 -23.096 23.601 -3.985 2.805  1.959  C07  A1ALH 11 
A1ALH C08  C12 C 0 1 N N N N N N 14.719 -22.844 21.103 -4.022 4.571  0.192  C08  A1ALH 12 
A1ALH C09  C13 C 0 1 N N N N N N 10.643 -21.493 21.070 -3.125 0.476  -0.828 C09  A1ALH 13 
A1ALH C11  C14 C 0 1 N N S N N N 8.903  -22.600 19.539 -5.317 -0.317 -1.538 C11  A1ALH 14 
A1ALH C12  C15 C 0 1 N N N N N N 8.245  -21.653 18.486 -6.612 -0.699 -0.819 C12  A1ALH 15 
A1ALH C14  C16 C 0 1 N N N N N N 7.502  -19.340 17.780 -7.559 -2.045 1.064  C14  A1ALH 16 
A1ALH C16  C17 C 0 1 N N N N N N 6.047  -19.290 19.683 -6.379 -4.021 0.756  C16  A1ALH 17 
A1ALH C19  C18 C 0 1 N N N N N N 8.819  -24.064 19.052 -5.641 0.528  -2.742 C19  A1ALH 18 
A1ALH C23  C19 C 0 1 Y N N N N N 10.639 -16.198 21.920 1.907  0.294  -0.683 C23  A1ALH 19 
A1ALH C25  C20 C 0 1 Y N N N N N 11.965 -14.398 23.071 4.165  0.050  0.096  C25  A1ALH 20 
A1ALH C27  C21 C 0 1 Y N N N N N 11.403 -11.832 23.067 6.525  -0.219 0.852  C27  A1ALH 21 
A1ALH C29  C22 C 0 1 Y N N N N N 12.272 -10.168 24.645 8.271  -0.711 -0.725 C29  A1ALH 22 
A1ALH C31  C23 C 0 1 N N N N N N 13.270 -7.996  24.500 9.935  -1.197 -2.352 C31  A1ALH 23 
A1ALH C32  C24 C 0 1 Y N N N N N 12.961 -11.244 25.227 7.345  -0.713 -1.758 C32  A1ALH 24 
A1ALH C33  C25 C 0 1 Y N N N N N 12.870 -12.570 24.743 6.013  -0.466 -1.494 C33  A1ALH 25 
A1ALH C35  C26 C 0 1 N N N N N N 9.560  -9.839  22.210 8.274  -0.212 2.911  C35  A1ALH 26 
A1ALH C36  C27 C 0 1 Y N N N N N 12.976 -15.390 23.061 3.750  0.308  1.403  C36  A1ALH 27 
A1ALH C37  C28 C 0 1 Y N N N N N 12.830 -16.694 22.525 2.422  0.554  1.668  C37  A1ALH 28 
A1ALH N03  N1  N 0 1 N N N N N N 12.170 -19.701 21.907 -0.835 0.802  -0.094 N03  A1ALH 29 
A1ALH N10  N2  N 0 1 N N N N N N 10.314 -22.212 19.888 -4.457 0.441  -0.626 N10  A1ALH 30 
A1ALH N15  N3  N 0 1 N N N N N N 6.290  -18.881 18.300 -7.582 -3.370 1.286  N15  A1ALH 31 
A1ALH N20  N4  N 0 1 N N N N N N 7.951  -24.923 19.322 -5.174 1.716  -2.835 N20  A1ALH 32 
A1ALH O01  O1  O 0 1 N N N N N N 10.867 -18.730 20.318 -0.298 1.034  2.048  O01  A1ALH 33 
A1ALH O18  O2  O 0 1 N N N N N N 7.876  -19.107 16.646 -8.425 -1.267 1.405  O18  A1ALH 34 
A1ALH O21  O3  O 0 1 N N N N N N 9.761  -21.161 21.826 -2.647 -0.047 -1.812 O21  A1ALH 35 
A1ALH O30  O4  O 0 1 N N N N N N 12.385 -8.897  25.146 9.582  -0.954 -0.989 O30  A1ALH 36 
A1ALH O34  O5  O 0 1 N N N N N N 10.760 -9.483  22.897 8.767  -0.470 1.595  O34  A1ALH 37 
A1ALH H131 H1  H 0 0 N N N N N N 9.255  -19.789 18.993 -5.571 -1.218 1.010  H131 A1ALH 38 
A1ALH H172 H2  H 0 0 N N N N N N 7.920  -19.175 20.786 -6.117 -3.177 -1.243 H172 A1ALH 39 
A1ALH H171 H3  H 0 0 N N N N N N 7.222  -20.826 20.682 -4.671 -3.036 -0.189 H171 A1ALH 40 
A1ALH H241 H4  H 0 0 N N N N N N 9.949  -14.236 22.390 3.559  -0.147 -1.957 H241 A1ALH 41 
A1ALH H041 H5  H 0 0 N N N N N N 12.732 -21.195 20.484 -2.502 0.857  1.177  H041 A1ALH 42 
A1ALH H051 H6  H 0 0 N N N N N N 12.232 -23.066 22.359 -1.666 3.183  0.676  H051 A1ALH 43 
A1ALH H052 H7  H 0 0 N N N N N N 12.433 -21.680 23.484 -2.231 2.977  -0.999 H052 A1ALH 44 
A1ALH H061 H8  H 0 0 N N N N N N 14.682 -21.253 22.525 -4.536 2.499  -0.101 H061 A1ALH 45 
A1ALH H073 H9  H 0 0 N N N N N N 15.897 -23.180 23.497 -5.011 3.030  2.251  H073 A1ALH 46 
A1ALH H071 H10 H 0 0 N N N N N N 14.564 -22.607 24.556 -3.772 1.755  2.163  H071 A1ALH 47 
A1ALH H072 H11 H 0 0 N N N N N N 14.356 -24.100 23.580 -3.300 3.432  2.528  H072 A1ALH 48 
A1ALH H082 H12 H 0 0 N N N N N N 15.814 -22.949 21.118 -3.895 4.767  -0.873 H082 A1ALH 49 
A1ALH H083 H13 H 0 0 N N N N N N 14.258 -23.831 20.950 -5.029 4.854  0.496  H083 A1ALH 50 
A1ALH H081 H14 H 0 0 N N N N N N 14.427 -22.172 20.283 -3.294 5.152  0.758  H081 A1ALH 51 
A1ALH H111 H15 H 0 0 N N N N N N 8.301  -22.528 20.457 -4.799 -1.222 -1.858 H111 A1ALH 52 
A1ALH H121 H16 H 0 0 N N N N N N 7.204  -21.978 18.341 -7.290 -1.182 -1.523 H121 A1ALH 53 
A1ALH H122 H17 H 0 0 N N N N N N 8.798  -21.760 17.541 -7.083 0.198  -0.418 H122 A1ALH 54 
A1ALH H162 H18 H 0 0 N N N N N N 5.774  -18.425 20.305 -6.646 -4.939 0.232  H162 A1ALH 55 
A1ALH H161 H19 H 0 0 N N N N N N 5.248  -20.044 19.733 -5.680 -4.238 1.564  H161 A1ALH 56 
A1ALH H191 H20 H 0 0 N N N N N N 9.612  -24.387 18.394 -6.269 0.132  -3.527 H191 A1ALH 57 
A1ALH H231 H21 H 0 0 N N N N N N 9.687  -16.457 21.481 1.188  0.291  -1.488 H231 A1ALH 58 
A1ALH H271 H22 H 0 0 N N N N N N 10.782 -12.023 22.205 6.203  -0.029 1.865  H271 A1ALH 59 
A1ALH H312 H23 H 0 0 N N N N N N 13.248 -7.025  25.017 9.671  -0.329 -2.956 H312 A1ALH 60 
A1ALH H311 H24 H 0 0 N N N N N N 14.292 -8.403  24.527 11.008 -1.375 -2.423 H311 A1ALH 61 
A1ALH H313 H25 H 0 0 N N N N N N 12.957 -7.861  23.454 9.396  -2.071 -2.717 H313 A1ALH 62 
A1ALH H321 H26 H 0 0 N N N N N N 13.589 -11.050 26.084 7.668  -0.903 -2.770 H321 A1ALH 63 
A1ALH H331 H27 H 0 0 N N N N N N 13.439 -13.337 25.248 5.294  -0.468 -2.300 H331 A1ALH 64 
A1ALH H351 H28 H 0 0 N N N N N N 9.111  -8.939  21.765 7.810  0.775  2.938  H351 A1ALH 65 
A1ALH H353 H29 H 0 0 N N N N N N 9.794  -10.563 21.415 7.535  -0.968 3.177  H353 A1ALH 66 
A1ALH H352 H30 H 0 0 N N N N N N 8.851  -10.290 22.920 9.100  -0.244 3.621  H352 A1ALH 67 
A1ALH H361 H31 H 0 0 N N N N N N 13.931 -15.133 23.495 4.470  0.313  2.207  H361 A1ALH 68 
A1ALH H371 H32 H 0 0 N N N N N N 13.675 -17.364 22.579 2.100  0.753  2.679  H371 A1ALH 69 
A1ALH H031 H33 H 0 0 N N N N N N 12.712 -19.537 22.731 -0.558 0.555  -0.991 H031 A1ALH 70 
A1ALH H101 H34 H 0 0 N N N N N N 11.051 -22.470 19.263 -4.846 0.918  0.123  H101 A1ALH 71 
A1ALH H151 H35 H 0 0 N N N N N N 5.647  -18.324 17.775 -8.302 -3.836 1.739  H151 A1ALH 72 
A1ALH H201 H36 H 0 0 N N N N N N 8.136  -25.797 18.872 -5.383 2.260  -3.610 H201 A1ALH 73 
# 
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 
A1ALH C02 O01  DOUB N N 1  
A1ALH C04 N03  SING N N 2  
A1ALH C06 C05  SING N N 3  
A1ALH C07 C06  SING N N 4  
A1ALH C08 C06  SING N N 5  
A1ALH C05 C04  SING N N 6  
A1ALH C09 C04  SING N N 7  
A1ALH C11 N10  SING N N 8  
A1ALH C13 C12  SING N N 9  
A1ALH C14 C13  SING N N 10 
A1ALH C16 N15  SING N N 11 
A1ALH C17 C16  SING N N 12 
A1ALH N15 C14  SING N N 13 
A1ALH O18 C14  DOUB N N 14 
A1ALH C12 C11  SING N N 15 
A1ALH C19 C11  SING N N 16 
A1ALH N20 C19  DOUB N N 17 
A1ALH N10 C09  SING N N 18 
A1ALH O21 C09  DOUB N N 19 
A1ALH N03 C02  SING N N 20 
A1ALH C22 C02  SING N N 21 
A1ALH C23 C22  DOUB Y N 22 
A1ALH C24 C23  SING Y N 23 
A1ALH C25 C24  DOUB Y N 24 
A1ALH C27 C26  DOUB Y N 25 
A1ALH C28 C27  SING Y N 26 
A1ALH C31 O30  SING N N 27 
A1ALH O30 C29  SING N N 28 
A1ALH C32 C29  SING Y N 29 
A1ALH C33 C32  DOUB Y N 30 
A1ALH C29 C28  DOUB Y N 31 
A1ALH O34 C28  SING N N 32 
A1ALH C35 O34  SING N N 33 
A1ALH C26 C25  SING N N 34 
A1ALH C36 C25  SING Y N 35 
A1ALH C37 C36  DOUB Y N 36 
A1ALH C13 C17  SING N N 37 
A1ALH C22 C37  SING Y N 38 
A1ALH C26 C33  SING Y N 39 
A1ALH C13 H131 SING N N 40 
A1ALH C17 H172 SING N N 41 
A1ALH C17 H171 SING N N 42 
A1ALH C24 H241 SING N N 43 
A1ALH C04 H041 SING N N 44 
A1ALH C05 H051 SING N N 45 
A1ALH C05 H052 SING N N 46 
A1ALH C06 H061 SING N N 47 
A1ALH C07 H073 SING N N 48 
A1ALH C07 H071 SING N N 49 
A1ALH C07 H072 SING N N 50 
A1ALH C08 H082 SING N N 51 
A1ALH C08 H083 SING N N 52 
A1ALH C08 H081 SING N N 53 
A1ALH C11 H111 SING N N 54 
A1ALH C12 H121 SING N N 55 
A1ALH C12 H122 SING N N 56 
A1ALH C16 H162 SING N N 57 
A1ALH C16 H161 SING N N 58 
A1ALH C19 H191 SING N N 59 
A1ALH C23 H231 SING N N 60 
A1ALH C27 H271 SING N N 61 
A1ALH C31 H312 SING N N 62 
A1ALH C31 H311 SING N N 63 
A1ALH C31 H313 SING N N 64 
A1ALH C32 H321 SING N N 65 
A1ALH C33 H331 SING N N 66 
A1ALH C35 H351 SING N N 67 
A1ALH C35 H353 SING N N 68 
A1ALH C35 H352 SING N N 69 
A1ALH C36 H361 SING N N 70 
A1ALH C37 H371 SING N N 71 
A1ALH N03 H031 SING N N 72 
A1ALH N10 H101 SING N N 73 
A1ALH N15 H151 SING N N 74 
A1ALH N20 H201 SING N N 75 
# 
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 
A1ALH SMILES           ACDLabs              12.01 "COc1ccc(cc1OC)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                                  
A1ALH InChI            InChI                1.06  "InChI=1S/C28H36N4O5/c1-17(2)13-23(28(35)31-22(16-29)14-21-11-12-30-26(21)33)32-27(34)19-7-5-18(6-8-19)20-9-10-24(36-3)25(15-20)37-4/h5-10,15-17,21-23,29H,11-14H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b29-16+/t21-,22?,23-/m0/s1" 
A1ALH InChIKey         InChI                1.06  LVCBFULPYAXRCI-TXGORWANSA-N                                                                                                                                                                                                      
A1ALH SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N"                                                                                                                                                   
A1ALH SMILES           CACTVS               3.385 "COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N"                                                                                                                                                         
A1ALH 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(c(c3)OC)OC"                                                                                                                                                 
A1ALH SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(c(c3)OC)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 
A1ALH "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-carboxamide"                            
A1ALH "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-(3,4-dimethoxyphenyl)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 
A1ALH "Create component" 2024-04-08 RCSB 
A1ALH "Modify PCM"       2024-09-27 PDBE 
A1ALH "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALH 
_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      ? 
# 
