data_L03 # _chem_comp.id L03 _chem_comp.name "3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-01 _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 225.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L03 _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 1WBG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 L03 C1 C1 C 0 1 N N N 7.519 20.221 53.021 0.464 -0.154 5.520 C1 L03 1 L03 S2 S2 S 0 1 N N N 8.577 18.860 52.457 -0.890 0.314 4.415 S2 L03 2 L03 C3 C3 C 0 1 Y N N 9.384 19.563 51.062 -0.118 0.045 2.854 C3 L03 3 L03 N4 N4 N 0 1 Y N N 10.179 18.949 50.219 1.111 -0.375 2.655 N4 L03 4 L03 N5 N5 N 0 1 Y N N 10.576 19.778 49.313 1.347 -0.465 1.395 N5 L03 5 L03 C6 C6 C 0 1 Y N N 10.087 20.981 49.562 0.287 -0.098 0.712 C6 L03 6 L03 N7 N7 N 0 1 Y N N 9.279 20.861 50.664 -0.683 0.239 1.626 N7 L03 7 L03 C8 C8 C 0 1 Y N N 10.217 22.184 48.722 0.161 -0.056 -0.759 C8 L03 8 L03 C9 C9 C 0 1 Y N N 11.147 22.249 47.672 1.228 0.389 -1.541 C9 L03 9 L03 C10 C10 C 0 1 Y N N 11.169 23.375 46.846 1.104 0.425 -2.915 C10 L03 10 L03 C11 C11 C 0 1 Y N N 10.267 24.417 47.044 -0.074 0.020 -3.518 C11 L03 11 L03 CL12 CL12 CL 0 0 N N N 10.292 25.845 46.024 -0.222 0.069 -5.246 CL12 L03 12 L03 C13 C13 C 0 1 Y N N 9.337 24.323 48.076 -1.135 -0.423 -2.747 C13 L03 13 L03 C14 C14 C 0 1 Y N N 9.298 23.220 48.904 -1.022 -0.468 -1.373 C14 L03 14 L03 H1C1 1H1C H 0 0 N N N 7.007 19.775 53.906 0.143 -0.041 6.556 H1C1 L03 15 L03 H1C2 2H1C H 0 0 N N N 6.836 20.638 52.244 0.740 -1.192 5.336 H1C2 L03 16 L03 H1C3 3H1C H 0 0 N N N 8.053 21.179 53.221 1.324 0.489 5.335 H1C3 L03 17 L03 H7 H7 H 0 1 N N N 8.716 21.593 51.096 -1.582 0.551 1.438 H7 L03 18 L03 H9 H9 H 0 1 N N N 11.853 21.419 47.501 2.148 0.705 -1.072 H9 L03 19 L03 H10 H10 H 0 1 N N N 11.908 23.439 46.029 1.929 0.769 -3.521 H10 L03 20 L03 H13 H13 H 0 1 N N N 8.619 25.145 48.234 -2.053 -0.737 -3.222 H13 L03 21 L03 H14 H14 H 0 1 N N N 8.544 23.157 49.707 -1.850 -0.815 -0.773 H14 L03 22 # 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 L03 C1 S2 SING N N 1 L03 C1 H1C1 SING N N 2 L03 C1 H1C2 SING N N 3 L03 C1 H1C3 SING N N 4 L03 S2 C3 SING N N 5 L03 C3 N4 DOUB Y N 6 L03 C3 N7 SING Y N 7 L03 N4 N5 SING Y N 8 L03 N5 C6 DOUB Y N 9 L03 C6 N7 SING Y N 10 L03 C6 C8 SING Y N 11 L03 N7 H7 SING N N 12 L03 C8 C9 DOUB Y N 13 L03 C8 C14 SING Y N 14 L03 C9 C10 SING Y N 15 L03 C9 H9 SING N N 16 L03 C10 C11 DOUB Y N 17 L03 C10 H10 SING N N 18 L03 C11 CL12 SING N N 19 L03 C11 C13 SING Y N 20 L03 C13 C14 DOUB Y N 21 L03 C13 H13 SING N N 22 L03 C14 H14 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 L03 SMILES ACDLabs 10.04 "Clc1ccc(cc1)c2nnc(SC)n2" L03 SMILES_CANONICAL CACTVS 3.341 "CSc1[nH]c(nn1)c2ccc(Cl)cc2" L03 SMILES CACTVS 3.341 "CSc1[nH]c(nn1)c2ccc(Cl)cc2" L03 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSc1[nH]c(nn1)c2ccc(cc2)Cl" L03 SMILES "OpenEye OEToolkits" 1.5.0 "CSc1[nH]c(nn1)c2ccc(cc2)Cl" L03 InChI InChI 1.03 "InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)" L03 InChIKey InChI 1.03 YXVAYMRODBYXIQ-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 L03 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole" L03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-chlorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L03 "Create component" 2004-11-01 EBI L03 "Modify aromatic_flag" 2011-06-04 RCSB L03 "Modify descriptor" 2011-06-04 RCSB #