data_L13 # _chem_comp.id L13 _chem_comp.name "4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 206.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L13 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 # 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 L13 N14 N14 N 0 1 N N N 11.115 28.982 30.813 -1.107 -1.776 -0.612 N14 L13 1 L13 N5 N5 N 0 1 Y N N 12.248 29.667 30.662 -1.200 -0.504 -0.123 N5 L13 2 L13 C1 C1 C 0 1 Y N N 12.646 30.723 31.358 -2.343 0.176 0.097 C1 L13 3 L13 S6 S6 S 0 1 N N N 11.767 31.553 32.642 -3.930 -0.396 -0.192 S6 L13 4 L13 N2 N2 N 0 1 Y N N 13.839 31.148 30.924 -2.009 1.390 0.579 N2 L13 5 L13 N3 N3 N 0 1 Y N N 14.167 30.250 29.874 -0.611 1.443 0.660 N3 L13 6 L13 C4 C4 C 0 1 Y N N 13.158 29.337 29.759 -0.139 0.302 0.240 C4 L13 7 L13 C7 C7 C 0 1 Y N N 12.988 28.221 28.797 1.292 -0.064 0.161 C7 L13 8 L13 C12 C12 C 0 1 Y N N 12.379 28.577 27.586 1.707 -1.350 0.510 C12 L13 9 L13 C11 C11 C 0 1 Y N N 12.130 27.621 26.605 3.043 -1.685 0.434 C11 L13 10 L13 C10 C10 C 0 1 Y N N 12.488 26.297 26.870 3.970 -0.751 0.007 C10 L13 11 L13 C9 C9 C 0 1 Y N N 13.077 25.939 28.088 3.565 0.523 -0.346 C9 L13 12 L13 C8 C8 C 0 1 Y N N 13.325 26.905 29.071 2.231 0.871 -0.274 C8 L13 13 L13 C13 C13 C 0 1 N N N 13.962 26.502 30.382 1.791 2.260 -0.660 C13 L13 14 L13 H141 1H14 H 0 0 N N N 10.353 29.511 30.439 -2.050 -2.096 -0.771 H141 L13 15 L13 H142 2H14 H 0 0 N N N 10.956 28.810 31.785 -0.667 -1.708 -1.517 H142 L13 16 L13 HN2 HN2 H 0 1 N N N 14.376 31.921 31.262 -2.625 2.098 0.825 HN2 L13 17 L13 H12 H12 H 0 1 N N N 12.099 29.606 27.412 0.984 -2.080 0.843 H12 L13 18 L13 H11 H11 H 0 1 N N N 11.673 27.895 25.666 3.365 -2.678 0.708 H11 L13 19 L13 H10 H10 H 0 1 N N N 12.307 25.538 26.123 5.015 -1.019 -0.051 H10 L13 20 L13 H9 H9 H 0 1 N N N 13.343 24.908 28.271 4.293 1.248 -0.679 H9 L13 21 L13 H131 1H13 H 0 0 N N N 13.545 25.539 30.711 1.552 2.284 -1.723 H131 L13 22 L13 H132 2H13 H 0 0 N N N 13.755 27.270 31.142 0.909 2.535 -0.082 H132 L13 23 L13 H133 3H13 H 0 0 N N N 15.049 26.404 30.247 2.595 2.966 -0.453 H133 L13 24 # 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 L13 N14 N5 SING N N 1 L13 N14 H141 SING N N 2 L13 N14 H142 SING N N 3 L13 N5 C1 SING Y N 4 L13 N5 C4 SING Y N 5 L13 C1 S6 DOUB N N 6 L13 C1 N2 SING Y N 7 L13 N2 N3 SING Y N 8 L13 N2 HN2 SING N N 9 L13 N3 C4 DOUB Y N 10 L13 C4 C7 SING Y N 11 L13 C7 C12 DOUB Y N 12 L13 C7 C8 SING Y N 13 L13 C12 C11 SING Y N 14 L13 C12 H12 SING N N 15 L13 C11 C10 DOUB Y N 16 L13 C11 H11 SING N N 17 L13 C10 C9 SING Y N 18 L13 C10 H10 SING N N 19 L13 C9 C8 DOUB Y N 20 L13 C9 H9 SING N N 21 L13 C8 C13 SING N N 22 L13 C13 H131 SING N N 23 L13 C13 H132 SING N N 24 L13 C13 H133 SING N N 25 # 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 L13 SMILES ACDLabs 10.04 "S=C1N(N)C(=NN1)c2c(cccc2)C" L13 SMILES_CANONICAL CACTVS 3.341 "Cc1ccccc1C2=NNC(=S)N2N" L13 SMILES CACTVS 3.341 "Cc1ccccc1C2=NNC(=S)N2N" L13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1C2=NNC(=S)N2N" L13 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1C2=NNC(=S)N2N" L13 InChI InChI 1.03 "InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)" L13 InChIKey InChI 1.03 CUEYNOAJNUCBAP-UHFFFAOYSA-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 L13 "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione" L13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-5-(2-methylphenyl)-2H-1,2,4-triazole-3-thione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L13 "Create component" 2006-06-15 RCSB L13 "Modify aromatic_flag" 2011-06-04 RCSB L13 "Modify descriptor" 2011-06-04 RCSB #