data_1A6 # _chem_comp.id 1A6 _chem_comp.name "3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-15 _chem_comp.pdbx_modified_date 2013-03-29 _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 246.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1A6 _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 4HXO _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 1A6 CAA CAA C 0 1 N N N -7.243 -5.706 3.816 6.059 0.859 0.975 CAA 1A6 1 1A6 CAM CAM C 0 1 Y N N -8.213 -6.613 3.131 4.820 0.334 0.297 CAM 1A6 2 1A6 CAF CAF C 0 1 Y N N -9.617 -6.559 3.267 3.615 -0.060 0.922 CAF 1A6 3 1A6 NAJ NAJ N 0 1 Y N N -7.937 -7.634 2.270 4.645 0.159 -0.981 NAJ 1A6 4 1A6 OAK OAK O 0 1 Y N N -9.141 -8.176 1.897 3.541 -0.271 -1.224 OAK 1A6 5 1A6 CAN CAN C 0 1 Y N N -10.167 -7.549 2.472 2.823 -0.447 -0.106 CAN 1A6 6 1A6 CAG CAG C 0 1 N N N -11.636 -7.827 2.337 1.411 -0.966 -0.013 CAG 1A6 7 1A6 SAL SAL S 0 1 N N N -12.196 -7.974 0.659 0.250 0.425 -0.105 SAL 1A6 8 1A6 CAO CAO C 0 1 Y N N -12.310 -6.395 -0.115 -1.321 -0.363 0.018 CAO 1A6 9 1A6 NAH NAH N 0 1 Y N N -13.388 -5.578 -0.191 -1.538 -1.653 0.146 NAH 1A6 10 1A6 NAI NAI N 0 1 Y N N -13.031 -4.459 -0.868 -2.801 -1.889 0.208 NAI 1A6 11 1A6 CAP CAP C 0 1 Y N N -11.759 -4.592 -1.222 -3.471 -0.754 0.123 CAP 1A6 12 1A6 NAQ NAQ N 0 1 Y N N -11.303 -5.763 -0.772 -2.538 0.254 0.005 NAQ 1A6 13 1A6 CAE CAE C 0 1 Y N N -10.052 -6.199 -0.967 -2.937 1.557 -0.101 CAE 1A6 14 1A6 CAC CAC C 0 1 Y N N -9.162 -5.409 -1.667 -4.247 1.873 -0.093 CAC 1A6 15 1A6 CAB CAB C 0 1 Y N N -9.598 -4.177 -2.155 -5.223 0.866 0.026 CAB 1A6 16 1A6 CAD CAD C 0 1 Y N N -10.910 -3.760 -1.932 -4.844 -0.434 0.138 CAD 1A6 17 1A6 H1 H1 H 0 1 N N N -6.218 -5.977 3.524 6.717 0.026 1.225 H1 1A6 18 1A6 H2 H2 H 0 1 N N N -7.444 -4.665 3.522 6.579 1.543 0.304 H2 1A6 19 1A6 H3 H3 H 0 1 N N N -7.353 -5.807 4.906 5.779 1.387 1.886 H3 1A6 20 1A6 H4 H4 H 0 1 N N N -10.167 -5.865 3.885 3.379 -0.053 1.977 H4 1A6 21 1A6 H5 H5 H 0 1 N N N -12.188 -7.004 2.814 1.221 -1.653 -0.837 H5 1A6 22 1A6 H6 H6 H 0 1 N N N -11.858 -8.769 2.859 1.278 -1.488 0.934 H6 1A6 23 1A6 H7 H7 H 0 1 N N N -9.742 -7.159 -0.581 -2.197 2.339 -0.193 H7 1A6 24 1A6 H8 H8 H 0 1 N N N -8.147 -5.739 -1.834 -4.550 2.906 -0.179 H8 1A6 25 1A6 H9 H9 H 0 1 N N N -8.918 -3.545 -2.707 -6.271 1.127 0.035 H9 1A6 26 1A6 H10 H10 H 0 1 N N N -11.257 -2.808 -2.305 -5.585 -1.214 0.230 H10 1A6 27 # 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 1A6 CAB CAD DOUB Y N 1 1A6 CAB CAC SING Y N 2 1A6 CAD CAP SING Y N 3 1A6 CAC CAE DOUB Y N 4 1A6 CAP NAI DOUB Y N 5 1A6 CAP NAQ SING Y N 6 1A6 CAE NAQ SING Y N 7 1A6 NAI NAH SING Y N 8 1A6 NAQ CAO SING Y N 9 1A6 NAH CAO DOUB Y N 10 1A6 CAO SAL SING N N 11 1A6 SAL CAG SING N N 12 1A6 OAK NAJ SING Y N 13 1A6 OAK CAN SING Y N 14 1A6 NAJ CAM DOUB Y N 15 1A6 CAG CAN SING N N 16 1A6 CAN CAF DOUB Y N 17 1A6 CAM CAF SING Y N 18 1A6 CAM CAA SING N N 19 1A6 CAA H1 SING N N 20 1A6 CAA H2 SING N N 21 1A6 CAA H3 SING N N 22 1A6 CAF H4 SING N N 23 1A6 CAG H5 SING N N 24 1A6 CAG H6 SING N N 25 1A6 CAE H7 SING N N 26 1A6 CAC H8 SING N N 27 1A6 CAB H9 SING N N 28 1A6 CAD H10 SING N N 29 # 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 1A6 SMILES ACDLabs 12.01 "S(c1nnc2ccccn12)Cc3onc(c3)C" 1A6 InChI InChI 1.03 "InChI=1S/C11H10N4OS/c1-8-6-9(16-14-8)7-17-11-13-12-10-4-2-3-5-15(10)11/h2-6H,7H2,1H3" 1A6 InChIKey InChI 1.03 OHGHXAMWUPRSET-UHFFFAOYSA-N 1A6 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(CSc2nnc3ccccn23)on1" 1A6 SMILES CACTVS 3.370 "Cc1cc(CSc2nnc3ccccn23)on1" 1A6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)CSc2nnc3n2cccc3" 1A6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)CSc2nnc3n2cccc3" # 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 1A6 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine" 1A6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1A6 "Create component" 2012-11-15 RCSB 1A6 "Initial release" 2013-04-03 RCSB #