data_07M # _chem_comp.id 07M _chem_comp.name "8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-29 _chem_comp.pdbx_modified_date 2011-10-28 _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 324.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 07M _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 3TFQ _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 07M C1 C1 C 0 1 Y N N 46.890 60.321 78.843 3.323 -0.329 0.484 C1 07M 1 07M C2 C2 C 0 1 N N N 45.450 59.854 78.948 1.865 -0.704 0.408 C2 07M 2 07M C3 C3 C 0 1 N N N 41.926 64.451 82.774 -4.020 2.663 0.195 C3 07M 3 07M O4 O4 O 0 1 N N N 41.467 63.828 81.576 -2.836 3.044 -0.516 O4 07M 4 07M C5 C5 C 0 1 N N N 42.581 63.301 80.840 -1.656 2.408 -0.024 C5 07M 5 07M C6 C6 C 0 1 N N N 42.480 63.393 83.747 -4.343 1.207 -0.147 C6 07M 6 07M C7 C7 C 0 1 Y N N 43.393 62.392 83.068 -3.105 0.364 -0.003 C7 07M 7 07M C8 C8 C 0 1 Y N N 43.414 62.329 81.662 -1.860 0.918 0.051 C8 07M 8 07M C9 C9 C 0 1 Y N N 44.254 61.404 81.047 -0.746 0.084 0.179 C9 07M 9 07M N10 N10 N 0 1 Y N N 45.011 60.574 81.760 -0.879 -1.232 0.253 N10 07M 10 07M C11 C11 C 0 1 Y N N 44.971 60.563 83.095 -2.066 -1.811 0.209 C11 07M 11 07M C12 C12 C 0 1 Y N N 44.185 61.490 83.804 -3.227 -1.033 0.078 C12 07M 12 07M C13 C13 C 0 1 N N N 44.198 61.510 85.251 -4.516 -1.654 0.029 C13 07M 13 07M N14 N14 N 0 1 N N N 44.263 61.538 86.406 -5.540 -2.147 -0.010 N14 07M 14 07M O15 O15 O 0 1 N N N 45.786 59.670 83.718 -2.163 -3.160 0.289 O15 07M 15 07M S16 S16 S 0 1 N N N 44.363 61.276 79.305 0.865 0.796 0.245 S16 07M 16 07M C17 C17 C 0 1 Y N N 47.327 60.946 77.655 4.088 -0.224 -0.678 C17 07M 17 07M N18 N18 N 0 1 Y N N 48.615 61.303 77.492 5.372 0.106 -0.612 N18 07M 18 07M C19 C19 C 0 1 Y N N 49.533 61.122 78.453 5.965 0.343 0.538 C19 07M 19 07M C20 C20 C 0 1 Y N N 49.166 60.530 79.680 5.266 0.256 1.731 C20 07M 20 07M C21 C21 C 0 1 Y N N 47.840 60.070 79.859 3.921 -0.080 1.708 C21 07M 21 07M C22 C22 C 0 1 N N N 46.366 61.187 76.602 3.483 -0.473 -1.952 C22 07M 22 07M N23 N23 N 0 1 N N N 45.562 61.370 75.793 3.003 -0.671 -2.962 N23 07M 23 07M H1 H1 H 0 1 N N N 45.146 59.392 77.997 1.700 -1.346 -0.457 H1 07M 24 07M H2 H2 H 0 1 N N N 45.364 59.117 79.760 1.579 -1.235 1.315 H2 07M 25 07M H3 H3 H 0 1 N N N 42.723 65.168 82.527 -3.849 2.757 1.268 H3 07M 26 07M H4 H4 H 0 1 N N N 41.087 64.978 83.252 -4.851 3.302 -0.101 H4 07M 27 07M H5 H5 H 0 1 N N N 42.196 62.770 79.957 -0.823 2.625 -0.693 H5 07M 28 07M H6 H6 H 0 1 N N N 43.224 64.139 80.534 -1.427 2.791 0.970 H6 07M 29 07M H7 H7 H 0 1 N N N 43.053 63.909 84.531 -5.114 0.837 0.529 H7 07M 30 07M H8 H8 H 0 1 N N N 41.632 62.847 84.185 -4.703 1.148 -1.174 H8 07M 31 07M H10 H10 H 0 1 N N N 50.555 61.430 78.287 7.012 0.609 0.553 H10 07M 32 07M H11 H11 H 0 1 N N N 49.890 60.429 80.475 5.763 0.452 2.669 H11 07M 33 07M H12 H12 H 0 1 N N N 47.559 59.537 80.755 3.354 -0.150 2.624 H12 07M 34 07M H9 H9 H 0 1 N N N 46.273 59.178 83.068 -2.252 -3.495 1.192 H9 07M 35 # 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 07M N23 C22 TRIP N N 1 07M C22 C17 SING N N 2 07M N18 C17 DOUB Y N 3 07M N18 C19 SING Y N 4 07M C17 C1 SING Y N 5 07M C19 C20 DOUB Y N 6 07M C1 C2 SING N N 7 07M C1 C21 DOUB Y N 8 07M C2 S16 SING N N 9 07M S16 C9 SING N N 10 07M C20 C21 SING Y N 11 07M C5 O4 SING N N 12 07M C5 C8 SING N N 13 07M C9 C8 SING Y N 14 07M C9 N10 DOUB Y N 15 07M O4 C3 SING N N 16 07M C8 C7 DOUB Y N 17 07M N10 C11 SING Y N 18 07M C3 C6 SING N N 19 07M C7 C6 SING N N 20 07M C7 C12 SING Y N 21 07M C11 O15 SING N N 22 07M C11 C12 DOUB Y N 23 07M C12 C13 SING N N 24 07M C13 N14 TRIP N N 25 07M C2 H1 SING N N 26 07M C2 H2 SING N N 27 07M C3 H3 SING N N 28 07M C3 H4 SING N N 29 07M C5 H5 SING N N 30 07M C5 H6 SING N N 31 07M C6 H7 SING N N 32 07M C6 H8 SING N N 33 07M C19 H10 SING N N 34 07M C20 H11 SING N N 35 07M C21 H12 SING N N 36 07M O15 H9 SING N N 37 # 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 07M SMILES ACDLabs 12.01 "N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3" 07M InChI InChI 1.03 "InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)" 07M InChIKey InChI 1.03 RMZOHPFYZBRDJW-UHFFFAOYSA-N 07M SMILES_CANONICAL CACTVS 3.370 "Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N" 07M SMILES CACTVS 3.370 "Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N" 07M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3" 07M SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3" # 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 07M "SYSTEMATIC NAME" ACDLabs 12.01 "8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile" 07M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "8-[(2-cyanopyridin-3-yl)methylsulfanyl]-6-oxidanyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 07M "Create component" 2011-09-29 RCSB 07M "Modify name" 2011-10-19 RCSB #