data_A1LYE
# 
_chem_comp.id                                    A1LYE 
_chem_comp.name                                  "(3~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 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                        236.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYE 
_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        8Y9D 
_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 
A1LYE C10 C1  C 0 1 N N N N N N 145.449 118.774 111.443 3.656  0.155  -1.643 C10 A1LYE 1  
A1LYE C01 C2  C 0 1 Y N N N N N 150.663 117.342 112.830 -2.398 -0.096 -0.550 C01 A1LYE 2  
A1LYE N01 N1  N 0 1 N N N N N N 147.170 117.381 109.347 2.091  -1.316 0.193  N01 A1LYE 3  
A1LYE O01 O1  O 0 1 N N N N N N 148.462 115.619 109.948 0.768  -3.050 -0.040 O01 A1LYE 4  
A1LYE C02 C3  C 0 1 N N N N N N 149.317 117.143 112.163 -1.064 -0.736 -0.835 C02 A1LYE 5  
A1LYE N02 N2  N 0 1 N N N N N N 149.130 118.938 110.624 -0.058 0.159  1.193  N02 A1LYE 6  
A1LYE O02 O2  O 0 1 N N N N N N 147.978 120.744 110.030 1.335  1.740  1.804  O02 A1LYE 7  
A1LYE C03 C4  C 0 1 N N S N N N 149.378 117.537 110.713 -0.370 -1.077 0.485  C03 A1LYE 8  
A1LYE N03 N3  N 0 1 Y N N N N N 152.236 118.024 114.236 -4.078 1.294  -0.514 N03 A1LYE 9  
A1LYE C04 C5  C 0 1 N N N N N N 148.323 116.770 109.985 0.873  -1.865 0.198  C04 A1LYE 10 
A1LYE N04 N4  N 0 1 Y N N N N N 151.856 116.743 112.461 -3.374 -0.613 0.211  N04 A1LYE 11 
A1LYE C05 C6  C 0 1 N N S N N N 146.893 118.803 109.338 2.323  0.095  0.470  C05 A1LYE 12 
A1LYE C06 C7  C 0 1 N N N N N N 148.001 119.581 110.015 1.161  0.706  1.193  C06 A1LYE 13 
A1LYE C07 C8  C 0 1 Y N N N N N 150.898 118.113 113.948 -2.818 1.098  -1.010 C07 A1LYE 14 
A1LYE C08 C9  C 0 1 Y N N N N N 152.831 117.144 113.329 -4.382 0.215  0.241  C08 A1LYE 15 
A1LYE C09 C10 C 0 1 N N N N N N 145.529 119.123 109.967 2.537  0.836  -0.851 C09 A1LYE 16 
A1LYE C11 C11 C 0 1 N N N N N N 144.384 118.447 109.228 2.925  2.288  -0.565 C11 A1LYE 17 
A1LYE H1  H1  H 0 1 N N N N N N 146.276 119.261 111.981 4.578  0.177  -1.061 H1  A1LYE 18 
A1LYE H2  H2  H 0 1 N N N N N N 144.489 119.124 111.851 3.380  -0.879 -1.847 H2  A1LYE 19 
A1LYE H3  H3  H 0 1 N N N N N N 145.524 117.683 111.566 3.809  0.683  -2.584 H3  A1LYE 20 
A1LYE H4  H4  H 0 1 N N N N N N 146.522 116.778 108.881 2.855  -1.883 0.002  H4  A1LYE 21 
A1LYE H5  H5  H 0 1 N N N N N N 148.566 117.763 112.674 -1.215 -1.649 -1.412 H5  A1LYE 22 
A1LYE H6  H6  H 0 1 N N N N N N 149.030 116.084 112.237 -0.444 -0.045 -1.405 H6  A1LYE 23 
A1LYE H7  H7  H 0 1 N N N N N N 149.818 119.539 111.031 -0.768 0.606  1.681  H7  A1LYE 24 
A1LYE H8  H8  H 0 1 N N N N N N 150.368 117.289 110.303 -1.041 -1.679 1.097  H8  A1LYE 25 
A1LYE H9  H9  H 0 1 N N N N N N 152.707 118.509 114.973 -4.645 2.066  -0.669 H9  A1LYE 26 
A1LYE H11 H11 H 0 1 N N N N N N 146.852 119.137 108.291 3.218  0.196  1.084  H11 A1LYE 27 
A1LYE H12 H12 H 0 1 N N N N N N 150.163 118.683 114.497 -2.265 1.772  -1.648 H12 A1LYE 28 
A1LYE H13 H13 H 0 1 N N N N N N 153.867 116.838 113.317 -5.308 0.062  0.776  H13 A1LYE 29 
A1LYE H14 H14 H 0 1 N N N N N N 145.379 120.209 109.879 1.616  0.814  -1.433 H14 A1LYE 30 
A1LYE H15 H15 H 0 1 N N N N N N 143.431 118.705 109.713 3.870  2.311  -0.022 H15 A1LYE 31 
A1LYE H16 H16 H 0 1 N N N N N N 144.368 118.791 108.183 3.033  2.827  -1.506 H16 A1LYE 32 
A1LYE H17 H17 H 0 1 N N N N N N 144.525 117.356 109.253 2.149  2.759  0.037  H17 A1LYE 33 
# 
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 
A1LYE C11 C09 SING N N 1  
A1LYE C05 N01 SING N N 2  
A1LYE C05 C09 SING N N 3  
A1LYE C05 C06 SING N N 4  
A1LYE N01 C04 SING N N 5  
A1LYE O01 C04 DOUB N N 6  
A1LYE C09 C10 SING N N 7  
A1LYE C04 C03 SING N N 8  
A1LYE C06 O02 DOUB N N 9  
A1LYE C06 N02 SING N N 10 
A1LYE N02 C03 SING N N 11 
A1LYE C03 C02 SING N N 12 
A1LYE C02 C01 SING N N 13 
A1LYE N04 C01 SING Y N 14 
A1LYE N04 C08 DOUB Y N 15 
A1LYE C01 C07 DOUB Y N 16 
A1LYE C08 N03 SING Y N 17 
A1LYE C07 N03 SING Y N 18 
A1LYE C10 H1  SING N N 19 
A1LYE C10 H2  SING N N 20 
A1LYE C10 H3  SING N N 21 
A1LYE N01 H4  SING N N 22 
A1LYE C02 H5  SING N N 23 
A1LYE C02 H6  SING N N 24 
A1LYE N02 H7  SING N N 25 
A1LYE C03 H8  SING N N 26 
A1LYE N03 H9  SING N N 27 
A1LYE C05 H11 SING N N 28 
A1LYE C07 H12 SING N N 29 
A1LYE C08 H13 SING N N 30 
A1LYE C09 H14 SING N N 31 
A1LYE C11 H15 SING N N 32 
A1LYE C11 H16 SING N N 33 
A1LYE C11 H17 SING N N 34 
# 
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 
A1LYE InChI            InChI                1.06  "InChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16)/t8-,9-/m0/s1" 
A1LYE InChIKey         InChI                1.06  CNEIXWVYFRHWEJ-IUCAKERBSA-N                                                                                                       
A1LYE SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC1=O"                                                                                       
A1LYE SMILES           CACTVS               3.385 "CC(C)[CH]1NC(=O)[CH](Cc2c[nH]cn2)NC1=O"                                                                                          
A1LYE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]cn2"                                                                                      
A1LYE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C1C(=O)NC(C(=O)N1)Cc2c[nH]cn2"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1LYE 
_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~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-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 
A1LYE "Create component" 2024-02-16 PDBJ 
A1LYE "Initial release"  2025-02-05 RCSB 
# 
