data_VYO
# 
_chem_comp.id                                    VYO 
_chem_comp.name                                  "methyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        205.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VYO 
_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        7FNU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
VYO N1 N1 N 0 1 Y N N 25.526 23.551 31.085 2.680  -1.438 0.001  N1 VYO 1  
VYO N2 N2 N 0 1 N N N 26.771 23.887 29.062 4.898  -0.557 -0.001 N2 VYO 2  
VYO O1 O1 O 0 1 N N N 24.034 26.577 34.355 -3.303 1.091  0.000  O1 VYO 3  
VYO C1 C1 C 0 1 N N N 23.379 25.557 34.334 -3.046 -0.089 -0.000 C1 VYO 4  
VYO C4 C2 C 0 1 Y N N 25.796 24.222 29.925 3.513  -0.446 -0.000 C4 VYO 5  
VYO C3 C3 C 0 1 Y N N 23.988 25.151 31.170 1.093  0.176  0.001  C3 VYO 6  
VYO C2 C4 C 0 1 N N N 22.402 25.106 33.302 -1.611 -0.548 0.000  C2 VYO 7  
VYO O  O2 O 0 1 N N N 23.486 24.645 35.329 -4.039 -0.993 -0.000 O  VYO 8  
VYO C  C5 C 0 1 N N N 24.372 24.925 36.385 -5.397 -0.479 -0.001 C  VYO 9  
VYO S  S1 S 0 1 N N N 22.698 26.040 31.788 -0.514 0.897  0.000  S  VYO 10 
VYO S1 S2 S 0 1 Y N N 24.726 25.592 29.672 2.612  1.066  -0.000 S1 VYO 11 
VYO N  N3 N 0 1 Y N N 24.521 24.090 31.749 1.346  -1.096 0.001  N  VYO 12 
VYO H1 H1 H 0 1 N N N 26.772 24.528 28.294 5.315  -1.433 -0.001 H1 VYO 13 
VYO H2 H2 H 0 1 N N N 27.655 23.924 29.528 5.449  0.241  -0.002 H2 VYO 14 
VYO H3 H3 H 0 1 N N N 21.377 25.289 33.656 -1.421 -1.148 0.890  H3 VYO 15 
VYO H4 H4 H 0 1 N N N 22.537 24.032 33.108 -1.421 -1.148 -0.890 H4 VYO 16 
VYO H5 H5 H 0 1 N N N 24.351 24.099 37.111 -5.555 0.130  -0.891 H5 VYO 17 
VYO H6 H6 H 0 1 N N N 25.392 25.038 35.988 -6.101 -1.312 -0.001 H6 VYO 18 
VYO H7 H7 H 0 1 N N N 24.067 25.858 36.882 -5.556 0.130  0.890  H7 VYO 19 
# 
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 
VYO N2 C4 SING N N 1  
VYO S1 C4 SING Y N 2  
VYO S1 C3 SING Y N 3  
VYO C4 N1 DOUB Y N 4  
VYO N1 N  SING Y N 5  
VYO C3 N  DOUB Y N 6  
VYO C3 S  SING N N 7  
VYO S  C2 SING N N 8  
VYO C2 C1 SING N N 9  
VYO C1 O1 DOUB N N 10 
VYO C1 O  SING N N 11 
VYO O  C  SING N N 12 
VYO N2 H1 SING N N 13 
VYO N2 H2 SING N N 14 
VYO C2 H3 SING N N 15 
VYO C2 H4 SING N N 16 
VYO C  H5 SING N N 17 
VYO C  H6 SING N N 18 
VYO C  H7 SING N N 19 
# 
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 
VYO SMILES           ACDLabs              12.01 "O=C(OC)CSc1nnc(N)s1"                                                 
VYO InChI            InChI                1.06  "InChI=1S/C5H7N3O2S2/c1-10-3(9)2-11-5-8-7-4(6)12-5/h2H2,1H3,(H2,6,7)" 
VYO InChIKey         InChI                1.06  ASSFIPIQXCHMOD-UHFFFAOYSA-N                                           
VYO SMILES_CANONICAL CACTVS               3.385 "COC(=O)CSc1sc(N)nn1"                                                 
VYO SMILES           CACTVS               3.385 "COC(=O)CSc1sc(N)nn1"                                                 
VYO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)CSc1nnc(s1)N"                                                 
VYO SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)CSc1nnc(s1)N"                                                 
# 
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 
VYO "SYSTEMATIC NAME" ACDLabs              12.01 "methyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate"      
VYO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VYO "Create component" 2022-09-02 RCSB 
VYO "Initial release"  2022-11-02 RCSB 
# 
