data_K34 # _chem_comp.id K34 _chem_comp.name "5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 152.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K34 _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 5QK1 _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 K34 N1 N1 N 0 1 Y N N -16.787 -12.920 -2.748 -1.703 -1.042 0.002 N1 K34 1 K34 N3 N2 N 0 1 Y N N -15.556 -13.413 -4.523 -1.830 1.114 0.002 N3 K34 2 K34 C4 C1 C 0 1 Y N N -15.034 -12.306 -3.891 -3.077 0.653 -0.001 C4 K34 3 K34 N N3 N 0 1 Y N N -17.360 -15.545 -5.247 1.171 1.316 0.000 N K34 4 K34 C C2 C 0 1 Y N N -18.445 -16.459 -5.333 2.478 1.213 -0.001 C K34 5 K34 C1 C3 C 0 1 Y N N -19.342 -16.407 -4.307 2.966 -0.034 -0.001 C1 K34 6 K34 C2 C4 C 0 1 Y N N -17.517 -14.826 -4.134 0.489 0.205 0.001 C2 K34 7 K34 C3 C5 C 0 1 Y N N -16.656 -13.768 -3.784 -0.981 0.104 0.001 C3 K34 8 K34 N2 N4 N 0 1 Y N N -15.798 -12.048 -2.827 -3.053 -0.655 -0.003 N2 K34 9 K34 S S1 S 0 1 Y N N -18.890 -15.199 -3.174 1.607 -1.157 0.000 S K34 10 K34 H1 H1 H 0 1 N N N -17.501 -12.945 -2.048 -1.357 -1.948 0.002 H1 K34 11 K34 H2 H2 H 0 1 N N N -14.163 -11.747 -4.201 -3.969 1.262 -0.001 H2 K34 12 K34 H3 H3 H 0 1 N N N -18.552 -17.149 -6.157 3.122 2.081 -0.002 H3 K34 13 K34 H4 H4 H 0 1 N N N -20.214 -17.037 -4.220 4.011 -0.305 -0.002 H4 K34 14 # 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 K34 C N SING Y N 1 K34 C C1 DOUB Y N 2 K34 N C2 DOUB Y N 3 K34 N3 C4 SING Y N 4 K34 N3 C3 DOUB Y N 5 K34 C1 S SING Y N 6 K34 C2 C3 SING N N 7 K34 C2 S SING Y N 8 K34 C4 N2 DOUB Y N 9 K34 C3 N1 SING Y N 10 K34 N2 N1 SING Y N 11 K34 N1 H1 SING N N 12 K34 C4 H2 SING N N 13 K34 C H3 SING N N 14 K34 C1 H4 SING N N 15 # 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 K34 SMILES ACDLabs 12.01 "n1c(ncn1)c2nccs2" K34 InChI InChI 1.03 "InChI=1S/C5H4N4S/c1-2-10-5(6-1)4-7-3-8-9-4/h1-3H,(H,7,8,9)" K34 InChIKey InChI 1.03 WFEGFRJBAYCOHP-UHFFFAOYSA-N K34 SMILES_CANONICAL CACTVS 3.385 "[nH]1ncnc1c2sccn2" K34 SMILES CACTVS 3.385 "[nH]1ncnc1c2sccn2" K34 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1csc(n1)c2[nH]ncn2" K34 SMILES "OpenEye OEToolkits" 2.0.6 "c1csc(n1)c2[nH]ncn2" # 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 K34 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole" K34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-1,2,4-triazol-5-yl)-1,3-thiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K34 "Create component" 2018-10-25 RCSB K34 "Initial release" 2018-12-19 RCSB #