data_A1BC8
# 
_chem_comp.id                                    A1BC8 
_chem_comp.name                                  "(3S)-3-[(4M)-4-(4-methoxythiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-14 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        292.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BC8 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BC8 C14 C1  C 0 1 N N N N N N ? ? ? 3.331  1.031  1.288  C14 A1BC8 1  
A1BC8 C13 C2  C 0 1 N N S N N N ? ? ? 2.748  1.331  -0.097 C13 A1BC8 2  
A1BC8 C16 C3  C 0 1 N N N N N N ? ? ? 3.474  -1.339 0.586  C16 A1BC8 3  
A1BC8 C19 C4  C 0 1 N N N N N N ? ? ? 3.256  0.309  -1.080 C19 A1BC8 4  
A1BC8 N10 N1  N 0 1 Y N N N N N ? ? ? 1.286  1.268  -0.037 N10 A1BC8 5  
A1BC8 O20 O1  O 0 1 N N N N N N ? ? ? 3.380  0.616  -2.246 O20 A1BC8 6  
A1BC8 O2  O2  O 0 1 N N N N N N ? ? ? -3.520 1.512  0.246  O2  A1BC8 7  
A1BC8 C1  C5  C 0 1 N N N N N N ? ? ? -4.891 1.898  0.366  C1  A1BC8 8  
A1BC8 C3  C6  C 0 1 Y N N N N N ? ? ? -3.265 0.189  0.052  C3  A1BC8 9  
A1BC8 C4  C7  C 0 1 Y N N N N N ? ? ? -4.232 -0.726 -0.026 C4  A1BC8 10 
A1BC8 C6  C8  C 0 1 Y N N N N N ? ? ? -1.908 -1.646 -0.270 C6  A1BC8 11 
A1BC8 C7  C9  C 0 1 Y N N N N N ? ? ? -1.971 -0.315 -0.085 C7  A1BC8 12 
A1BC8 S5  S1  S 0 1 Y N N N N N ? ? ? -3.532 -2.319 -0.278 S5  A1BC8 13 
A1BC8 C8  C10 C 0 1 Y N N N N N ? ? ? -0.763 0.547  -0.030 C8  A1BC8 14 
A1BC8 C9  C11 C 0 1 Y N N N N N ? ? ? 0.536  0.146  -0.151 C9  A1BC8 15 
A1BC8 N11 N2  N 0 1 Y N N N N N ? ? ? 0.496  2.269  0.140  N11 A1BC8 16 
A1BC8 N12 N3  N 0 1 Y N N N N N ? ? ? -0.729 1.880  0.145  N12 A1BC8 17 
A1BC8 C15 C12 C 0 1 N N N N N N ? ? ? 2.978  -0.412 1.664  C15 A1BC8 18 
A1BC8 O17 O3  O 0 1 N N N N N N ? ? ? 3.788  -2.474 0.876  O17 A1BC8 19 
A1BC8 N18 N4  N 0 1 N N N N N N ? ? ? 3.576  -0.934 -0.689 N18 A1BC8 20 
A1BC8 H1  H1  H 0 1 N N N N N N ? ? ? 4.415  1.148  1.262  H1  A1BC8 21 
A1BC8 H2  H2  H 0 1 N N N N N N ? ? ? 2.904  1.715  2.021  H2  A1BC8 22 
A1BC8 H3  H3  H 0 1 N N N N N N ? ? ? 3.057  2.327  -0.415 H3  A1BC8 23 
A1BC8 H4  H4  H 0 1 N N N N N N ? ? ? -4.953 2.976  0.516  H4  A1BC8 24 
A1BC8 H5  H5  H 0 1 N N N N N N ? ? ? -5.426 1.626  -0.544 H5  A1BC8 25 
A1BC8 H6  H6  H 0 1 N N N N N N ? ? ? -5.339 1.386  1.217  H6  A1BC8 26 
A1BC8 H7  H7  H 0 1 N N N N N N ? ? ? -5.289 -0.519 0.055  H7  A1BC8 27 
A1BC8 H8  H8  H 0 1 N N N N N N ? ? ? -0.998 -2.214 -0.396 H8  A1BC8 28 
A1BC8 H9  H9  H 0 1 N N N N N N ? ? ? 0.893  -0.861 -0.306 H9  A1BC8 29 
A1BC8 H10 H10 H 0 1 N N N N N N ? ? ? 3.453  -0.668 2.611  H10 A1BC8 30 
A1BC8 H11 H11 H 0 1 N N N N N N ? ? ? 1.897  -0.509 1.759  H11 A1BC8 31 
A1BC8 H12 H12 H 0 1 N N N N N N ? ? ? 3.892  -1.565 -1.355 H12 A1BC8 32 
# 
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 
A1BC8 S5  C6  SING Y N 1  
A1BC8 S5  C4  SING Y N 2  
A1BC8 C6  C7  DOUB Y N 3  
A1BC8 C4  C3  DOUB Y N 4  
A1BC8 C7  C3  SING Y N 5  
A1BC8 C7  C8  SING N N 6  
A1BC8 C3  O2  SING N N 7  
A1BC8 O2  C1  SING N N 8  
A1BC8 C8  C9  DOUB Y N 9  
A1BC8 C8  N12 SING Y N 10 
A1BC8 C9  N10 SING Y N 11 
A1BC8 N12 N11 DOUB Y N 12 
A1BC8 C14 C15 SING N N 13 
A1BC8 C14 C13 SING N N 14 
A1BC8 N10 N11 SING Y N 15 
A1BC8 N10 C13 SING N N 16 
A1BC8 O20 C19 DOUB N N 17 
A1BC8 N18 C19 SING N N 18 
A1BC8 N18 C16 SING N N 19 
A1BC8 O17 C16 DOUB N N 20 
A1BC8 C19 C13 SING N N 21 
A1BC8 C16 C15 SING N N 22 
A1BC8 C14 H1  SING N N 23 
A1BC8 C14 H2  SING N N 24 
A1BC8 C13 H3  SING N N 25 
A1BC8 C1  H4  SING N N 26 
A1BC8 C1  H5  SING N N 27 
A1BC8 C1  H6  SING N N 28 
A1BC8 C4  H7  SING N N 29 
A1BC8 C6  H8  SING N N 30 
A1BC8 C9  H9  SING N N 31 
A1BC8 C15 H10 SING N N 32 
A1BC8 C15 H11 SING N N 33 
A1BC8 N18 H12 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 
A1BC8 SMILES           ACDLabs              14.52   "COc1cscc1c1nnn(c1)C1CCC(=O)NC1=O"                                                                                         
A1BC8 InChI            InChI                1.06    "InChI=1S/C12H12N4O3S/c1-19-10-6-20-5-7(10)8-4-16(15-14-8)9-2-3-11(17)13-12(9)18/h4-6,9H,2-3H2,1H3,(H,13,17,18)/t9-/m0/s1" 
A1BC8 InChIKey         InChI                1.06    SKUSCUALKIOIST-VIFPVBQESA-N                                                                                                
A1BC8 SMILES_CANONICAL CACTVS               3.385   "COc1cscc1c2cn(nn2)[C@H]3CCC(=O)NC3=O"                                                                                     
A1BC8 SMILES           CACTVS               3.385   "COc1cscc1c2cn(nn2)[CH]3CCC(=O)NC3=O"                                                                                      
A1BC8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cscc1c2cn(nn2)[C@H]3CCC(=O)NC3=O"                                                                                     
A1BC8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cscc1c2cn(nn2)C3CCC(=O)NC3=O"                                                                                         
# 
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 
A1BC8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-[(4M)-4-(4-methoxythiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione" 
A1BC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[4-(4-methoxythiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-2,6-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 
A1BC8 "Create component"   2024-10-14 RCSB 
A1BC8 "Modify coordinates" 2025-07-01 RCSB 
A1BC8 "Initial release"    2025-07-09 RCSB 
# 
