data_A1LYF
# 
_chem_comp.id                                    A1LYF 
_chem_comp.name                                  "(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-16 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        234.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYF 
_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        8Y9G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1LYF C1  C1  C 0 1 Y N N N N N 150.702 119.225 112.479 -2.520 0.305  0.152  C1  A1LYF 1  
A1LYF C2  C2  C 0 1 N N N N N N 149.725 118.339 111.949 -1.420 1.278  0.150  C2  A1LYF 2  
A1LYF C3  C3  C 0 1 N N N N N N 148.983 118.499 110.817 -0.190 0.908  -0.280 C3  A1LYF 3  
A1LYF C4  C4  C 0 1 N N N N N N 148.538 117.331 110.073 0.925  1.865  -0.289 C4  A1LYF 4  
A1LYF N5  N1  N 0 1 N N N N N N 147.578 117.573 109.175 2.184  1.415  -0.412 N5  A1LYF 5  
A1LYF C6  C5  C 0 1 N N S N N N 146.651 118.700 109.211 2.505  -0.002 -0.493 C6  A1LYF 6  
A1LYF C7  C6  C 0 1 N N N N N N 147.432 119.934 109.629 1.317  -0.839 -0.855 C7  A1LYF 7  
A1LYF N8  N2  N 0 1 N N N N N N 148.555 119.729 110.358 0.056  -0.402 -0.723 N8  A1LYF 8  
A1LYF O9  O1  O 0 1 N N N N N N 149.004 116.221 110.257 0.708  3.059  -0.187 O9  A1LYF 9  
A1LYF O10 O2  O 0 1 N N N N N N 147.109 121.053 109.271 1.503  -1.960 -1.280 O10 A1LYF 10 
A1LYF C11 C7  C 0 1 Y N N N N N 151.656 119.011 113.434 -3.805 0.539  0.556  C11 A1LYF 11 
A1LYF N12 N3  N 0 1 Y N N N N N 152.344 120.182 113.554 -4.486 -0.629 0.391  N12 A1LYF 12 
A1LYF C13 C8  C 0 1 Y N N N N N 151.809 121.049 112.698 -3.616 -1.546 -0.106 C13 A1LYF 13 
A1LYF N14 N4  N 0 1 Y N N N N N 150.808 120.530 112.017 -2.448 -0.988 -0.253 N14 A1LYF 14 
A1LYF C15 C9  C 0 1 N N N N N N 145.399 118.366 110.047 3.043  -0.466 0.863  C15 A1LYF 15 
A1LYF C16 C10 C 0 1 N N N N N N 144.131 118.756 109.323 1.938  -0.352 1.915  C16 A1LYF 16 
A1LYF C17 C11 C 0 1 N N N N N N 145.418 118.932 111.460 3.500  -1.922 0.758  C17 A1LYF 17 
A1LYF H1  H1  H 0 1 N N N N N N 149.550 117.432 112.509 -1.592 2.288  0.492  H1  A1LYF 18 
A1LYF H4  H4  H 0 1 N N N N N N 147.487 116.929 108.416 2.908  2.060  -0.449 H4  A1LYF 19 
A1LYF H5  H5  H 0 1 N N N N N N 146.304 118.876 108.182 3.280  -0.146 -1.245 H5  A1LYF 20 
A1LYF H6  H6  H 0 1 N N N N N N 149.115 120.527 110.580 -0.687 -0.987 -0.940 H6  A1LYF 21 
A1LYF H7  H7  H 0 1 N N N N N N 151.830 118.098 113.983 -4.203 1.469  0.934  H7  A1LYF 22 
A1LYF H8  H8  H 0 1 N N N N N N 153.110 120.357 114.172 -5.423 -0.779 0.592  H8  A1LYF 23 
A1LYF H9  H9  H 0 1 N N N N N N 152.156 122.064 112.575 -3.855 -2.572 -0.344 H9  A1LYF 24 
A1LYF H11 H11 H 0 1 N N N N N N 145.379 117.271 110.149 3.886  0.160  1.152  H11 A1LYF 25 
A1LYF H12 H12 H 0 1 N N N N N N 143.260 118.504 109.946 2.321  -0.683 2.881  H12 A1LYF 26 
A1LYF H13 H13 H 0 1 N N N N N N 144.140 119.838 109.125 1.612  0.685  1.989  H13 A1LYF 27 
A1LYF H14 H14 H 0 1 N N N N N N 144.070 118.210 108.370 1.094  -0.979 1.625  H14 A1LYF 28 
A1LYF H15 H15 H 0 1 N N N N N N 144.493 118.647 111.982 4.287  -2.003 0.009  H15 A1LYF 29 
A1LYF H16 H16 H 0 1 N N N N N N 146.285 118.529 112.005 3.883  -2.253 1.724  H16 A1LYF 30 
A1LYF H17 H17 H 0 1 N N N N N N 145.491 120.029 111.415 2.656  -2.548 0.469  H17 A1LYF 31 
# 
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 
A1LYF N5  C6  SING N N 1  
A1LYF N5  C4  SING N N 2  
A1LYF C6  C7  SING N N 3  
A1LYF C6  C15 SING N N 4  
A1LYF O10 C7  DOUB N N 5  
A1LYF C16 C15 SING N N 6  
A1LYF C7  N8  SING N N 7  
A1LYF C15 C17 SING N N 8  
A1LYF C4  O9  DOUB N N 9  
A1LYF C4  C3  SING N N 10 
A1LYF N8  C3  SING N N 11 
A1LYF C3  C2  DOUB N Z 12 
A1LYF C2  C1  SING N N 13 
A1LYF N14 C1  SING Y N 14 
A1LYF N14 C13 DOUB Y N 15 
A1LYF C1  C11 DOUB Y N 16 
A1LYF C13 N12 SING Y N 17 
A1LYF C11 N12 SING Y N 18 
A1LYF C2  H1  SING N N 19 
A1LYF N5  H4  SING N N 20 
A1LYF C6  H5  SING N N 21 
A1LYF N8  H6  SING N N 22 
A1LYF C11 H7  SING N N 23 
A1LYF N12 H8  SING N N 24 
A1LYF C13 H9  SING N N 25 
A1LYF C15 H11 SING N N 26 
A1LYF C16 H12 SING N N 27 
A1LYF C16 H13 SING N N 28 
A1LYF C16 H14 SING N N 29 
A1LYF C17 H15 SING N N 30 
A1LYF C17 H16 SING N N 31 
A1LYF C17 H17 SING N N 32 
# 
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 
A1LYF InChI            InChI                1.06  "InChI=1S/C11H14N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h3-6,9H,1-2H3,(H,12,13)(H,14,17)(H,15,16)/b8-3-/t9-/m0/s1" 
A1LYF InChIKey         InChI                1.06  VFDJEJCELMPUBS-CHDHTGKKSA-N                                                                                                    
A1LYF SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H]1NC(=O)\C(NC1=O)=C\c2c[nH]cn2"                                                                                     
A1LYF SMILES           CACTVS               3.385 "CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2"                                                                                         
A1LYF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H]1C(=O)N/C(=C\c2c[nH]cn2)/C(=O)N1"                                                                                   
A1LYF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C1C(=O)NC(=Cc2c[nH]cn2)C(=O)N1"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1LYF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LYF "Create component" 2024-02-16 PDBJ 
A1LYF "Initial release"  2025-02-05 RCSB 
# 
