data_ZLO
# 
_chem_comp.id                                    ZLO 
_chem_comp.name                                  "~{N}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N3 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-28 
_chem_comp.pdbx_modified_date                    2024-01-26 
_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                        189.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZLO 
_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        8PL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ZLO N1 N1 N 0 1 Y N N N N N 116.422 -13.481 62.625 -0.424 -0.991 0.001  N1 ZLO 1  
ZLO C4 C1 C 0 1 N N N N N N 117.053 -12.789 64.947 -4.174 0.573  -0.000 C4 ZLO 2  
ZLO N  N2 N 0 1 N N N N N N 116.150 -12.818 60.293 2.000  -0.985 0.000  N  ZLO 3  
ZLO C  C2 C 0 1 N N N N N N 115.565 -14.159 58.178 4.470  -0.867 -0.001 C  ZLO 4  
ZLO O  O1 O 0 1 N N N N N N 116.026 -11.809 58.167 3.012  0.989  0.000  O  ZLO 5  
ZLO C1 C3 C 0 1 N N N N N N 115.919 -12.845 58.846 3.109  -0.220 -0.000 C1 ZLO 6  
ZLO C2 C4 C 0 1 Y N N N N N 116.130 -13.783 61.340 0.746  -0.390 0.001  C2 ZLO 7  
ZLO C3 C5 C 0 1 Y N N N N N 116.392 -14.708 63.382 -1.489 -0.216 0.000  C3 ZLO 8  
ZLO N2 N3 N 0 1 Y N N N N N 116.078 -15.868 62.818 -1.298 1.077  -0.000 N2 ZLO 9  
ZLO S  S1 S 0 1 Y N N N N N 115.784 -15.600 61.152 0.387  1.295  -0.000 S  ZLO 10 
ZLO S1 S2 S 0 1 N N N N N N 116.822 -14.547 65.032 -3.113 -0.899 -0.000 S1 ZLO 11 
ZLO H1 H1 H 0 1 N N N N N N 117.351 -12.410 65.936 -3.970 1.168  -0.890 H1 ZLO 12 
ZLO H2 H2 H 0 1 N N N N N N 117.839 -12.558 64.213 -5.220 0.266  -0.001 H2 ZLO 13 
ZLO H3 H3 H 0 1 N N N N N N 116.112 -12.310 64.639 -3.970 1.168  0.890  H3 ZLO 14 
ZLO H4 H4 H 0 1 N N N N N N 116.376 -11.902 60.625 2.078  -1.952 -0.000 H4 ZLO 15 
ZLO H5 H5 H 0 1 N N N N N N 115.442 -14.000 57.097 5.239  -0.094 -0.001 H5 ZLO 16 
ZLO H6 H6 H 0 1 N N N N N N 116.371 -14.887 58.352 4.578  -1.487 0.889  H6 ZLO 17 
ZLO H7 H7 H 0 1 N N N N N N 114.625 -14.544 58.601 4.578  -1.486 -0.891 H7 ZLO 18 
# 
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 
ZLO O  C1 DOUB N N 1  
ZLO C  C1 SING N N 2  
ZLO C1 N  SING N N 3  
ZLO N  C2 SING N N 4  
ZLO S  C2 SING Y N 5  
ZLO S  N2 SING Y N 6  
ZLO C2 N1 DOUB Y N 7  
ZLO N1 C3 SING Y N 8  
ZLO N2 C3 DOUB Y N 9  
ZLO C3 S1 SING N N 10 
ZLO C4 S1 SING N N 11 
ZLO C4 H1 SING N N 12 
ZLO C4 H2 SING N N 13 
ZLO C4 H3 SING N N 14 
ZLO N  H4 SING N N 15 
ZLO C  H5 SING N N 16 
ZLO C  H6 SING N N 17 
ZLO C  H7 SING N N 18 
# 
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 
ZLO InChI            InChI                1.06  "InChI=1S/C5H7N3OS2/c1-3(9)6-4-7-5(10-2)8-11-4/h1-2H3,(H,6,7,8,9)" 
ZLO InChIKey         InChI                1.06  OMEQZPBOTOKCQC-UHFFFAOYSA-N                                        
ZLO SMILES_CANONICAL CACTVS               3.385 "CSc1nsc(NC(C)=O)n1"                                               
ZLO SMILES           CACTVS               3.385 "CSc1nsc(NC(C)=O)n1"                                               
ZLO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1nc(ns1)SC"                                               
ZLO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1nc(ns1)SC"                                               
# 
_pdbx_chem_comp_identifier.comp_id           ZLO 
_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        "~{N}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZLO "Create component" 2023-06-28 PDBE 
ZLO "Initial release"  2024-01-31 RCSB 
# 
