data_A1ASF
# 
_chem_comp.id                                    A1ASF 
_chem_comp.name                                  "4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H2 N8 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-16 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        282.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ASF 
_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        9BTE 
_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 
A1ASF N12 N1 N 0  1 Y N N N N N -7.827  -9.405  -15.021 -2.297 -1.863 -0.005 N12 A1ASF 1  
A1ASF C15 C1 C 0  1 Y N N N N N -9.963  -8.976  -15.481 -3.716 -0.116 0.014  C15 A1ASF 2  
A1ASF C03 C2 C 0  1 Y N N N N N -6.919  -14.661 -19.086 3.321  -0.254 -0.003 C03 A1ASF 3  
A1ASF C04 C3 C 0  1 Y N N N N N -6.751  -13.473 -18.288 2.430  0.923  0.000  C04 A1ASF 4  
A1ASF C06 C4 C 0  1 Y N N N N N -7.777  -12.398 -17.990 0.949  0.963  0.003  C06 A1ASF 5  
A1ASF C09 C5 C 0  1 Y N N N N N -8.671  -10.781 -16.927 -1.125 0.329  0.006  C09 A1ASF 6  
A1ASF C11 C6 C 0  1 Y N N N N N -8.806  -9.739  -15.855 -2.316 -0.557 0.005  C11 A1ASF 7  
A1ASF N02 N2 N 0  1 Y N N N N N -5.743  -15.303 -19.003 4.510  0.287  0.002  N02 A1ASF 8  
A1ASF N05 N3 N 0  1 Y N N N N N -5.515  -13.521 -17.774 3.281  1.927  0.000  N05 A1ASF 9  
A1ASF N07 N4 N 0  1 Y N N N N N -8.915  -12.109 -18.590 0.184  2.080  0.005  N07 A1ASF 10 
A1ASF N08 N5 N 0  1 Y N N N N N -9.476  -11.096 -17.919 -1.151 1.646  0.007  N08 A1ASF 11 
A1ASF N10 N6 N 0  1 Y N N N N N -7.617  -11.591 -16.947 0.147  -0.080 -0.002 N10 A1ASF 12 
A1ASF N14 N7 N 0  1 Y N N N N N -9.566  -8.226  -14.454 -4.479 -1.175 0.009  N14 A1ASF 13 
A1ASF N17 N8 N 1  1 N N N N N N -8.092  -15.066 -19.850 2.958  -1.689 -0.003 N17 A1ASF 14 
A1ASF O01 O1 O 0  1 Y N N N N N -4.934  -14.609 -18.224 4.409  1.491  0.001  O01 A1ASF 15 
A1ASF O13 O2 O 0  1 Y N N N N N -8.291  -8.502  -14.201 -3.640 -2.316 -0.003 O13 A1ASF 16 
A1ASF O18 O3 O 0  1 N N N N N N -8.128  -16.147 -20.317 1.786  -2.020 -0.002 O18 A1ASF 17 
A1ASF O19 O4 O -1 1 N N N N N N -9.179  -14.192 -20.040 3.831  -2.538 -0.006 O19 A1ASF 18 
A1ASF H2  H2 H 0  1 N N N N N N -9.290  -12.563 -19.398 0.496  2.998  0.006  H2  A1ASF 19 
A1ASF S1  S1 S 0  1 N Y N N N N -11.625 -9.192  -16.193 -4.271 1.556  0.030  S1  A1ASF 20 
A1ASF H1  H1 H 0  1 N Y N N N N -12.346 -8.418  -15.437 -4.372 1.854  -1.278 H1  A1ASF 21 
# 
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 
A1ASF N17 O18 DOUB N N 1  
A1ASF N17 O19 SING N N 2  
A1ASF C03 N17 SING N N 3  
A1ASF O01 N02 SING Y N 4  
A1ASF N02 C03 DOUB Y N 5  
A1ASF C03 C04 SING Y N 6  
A1ASF C04 N05 DOUB Y N 7  
A1ASF N05 O01 SING Y N 8  
A1ASF C04 C06 SING N N 9  
A1ASF C06 N07 SING Y N 10 
A1ASF N07 N08 SING Y N 11 
A1ASF N08 C09 DOUB Y N 12 
A1ASF C09 N10 SING Y N 13 
A1ASF N10 C06 DOUB Y N 14 
A1ASF C09 C11 SING N N 15 
A1ASF C11 N12 DOUB Y N 16 
A1ASF N12 O13 SING Y N 17 
A1ASF O13 N14 SING Y N 18 
A1ASF N14 C15 DOUB Y N 19 
A1ASF C15 C11 SING Y N 20 
A1ASF N07 H2  SING N N 21 
A1ASF C15 S1  SING N N 22 
A1ASF S1  H1  SING N N 23 
# 
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 
A1ASF SMILES           ACDLabs              12.01 "Sc1nonc1c1n[NH]c(n1)c1nonc1[N+]([O-])=O"                                                       
A1ASF InChI            InChI                1.06  "InChI=1S/C6H2N8O4S/c15-14(16)5-1(10-17-12-5)3-7-4(9-8-3)2-6(19)13-18-11-2/h(H,13,19)(H,7,8,9)" 
A1ASF InChIKey         InChI                1.06  DTRNBHKJXJWUPL-UHFFFAOYSA-N                                                                     
A1ASF SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1nonc1c2[nH]nc(n2)c3nonc3S"                                                       
A1ASF SMILES           CACTVS               3.385 "[O-][N+](=O)c1nonc1c2[nH]nc(n2)c3nonc3S"                                                       
A1ASF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1(c(non1)[N+](=O)[O-])c2[nH]nc(n2)c3c(non3)S"                                                 
A1ASF SMILES           "OpenEye OEToolkits" 2.0.7 "c1(c(non1)[N+](=O)[O-])c2[nH]nc(n2)c3c(non3)S"                                                 
# 
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 
A1ASF "SYSTEMATIC NAME" ACDLabs              12.01 "4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol"    
A1ASF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ASF "Create component" 2024-05-16 RCSB 
A1ASF "Modify PCM"       2024-09-27 PDBE 
A1ASF "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ASF 
_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               C15 
_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      ? 
# 
