data_P4L # _chem_comp.id P4L _chem_comp.name "2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-14 _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 245.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P4L _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 3MHK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 P4L N1 N1 N 0 1 Y N N -30.070 13.163 -2.693 -0.529 1.418 -0.040 N1 P4L 1 P4L C2 C2 C 0 1 Y N N -30.929 12.192 -2.403 -0.978 0.170 -0.019 C2 P4L 2 P4L N3 N3 N 0 1 Y N N -32.221 12.477 -2.316 -0.149 -0.855 -0.020 N3 P4L 3 P4L C4 C4 C 0 1 Y N N -32.715 13.715 -2.518 1.182 -0.698 -0.044 C4 P4L 4 P4L C5 C5 C 0 1 Y N N -31.833 14.749 -2.847 1.679 0.576 -0.087 C5 P4L 5 P4L C6 C6 C 0 1 Y N N -30.489 14.405 -2.901 0.772 1.650 -0.074 C6 P4L 6 P4L O6 O6 O 0 1 N N N -29.564 15.331 -3.155 1.232 2.925 -0.098 O6 P4L 7 P4L CAB CAB C 0 1 Y N N -29.422 8.347 -1.935 -5.120 -0.561 0.059 CAB P4L 8 P4L CAC CAC C 0 1 Y N N -30.733 8.600 -1.563 -4.685 0.756 0.037 CAC P4L 9 P4L CAD CAD C 0 1 Y N N -28.687 9.406 -2.464 -4.188 -1.583 0.055 CAD P4L 10 P4L CAE CAE C 0 1 Y N N -31.254 9.879 -1.712 -3.322 1.001 0.011 CAE P4L 11 P4L CAF CAF C 0 1 N N N -34.726 15.251 -2.349 3.395 -1.819 -0.516 CAF P4L 12 P4L CAG CAG C 0 1 N N N -34.227 13.821 -2.394 1.973 -1.972 0.005 CAG P4L 13 P4L CAH CAH C 0 1 N N N -32.263 16.174 -3.093 3.136 0.950 -0.168 CAH P4L 14 P4L NAI NAI N 0 1 Y N N -29.210 10.620 -2.596 -2.898 -1.321 0.031 NAI P4L 15 P4L SAL SAL S 0 1 N N N -33.977 16.240 -3.669 4.173 -0.436 0.375 SAL P4L 16 P4L CAN CAN C 0 1 Y N N -30.459 10.897 -2.214 -2.441 -0.076 0.009 CAN P4L 17 P4L HO6 HO6 H 0 1 N N N -28.703 14.930 -3.146 1.387 3.303 0.778 HO6 P4L 18 P4L HAB HAB H 0 1 N N N -28.986 7.366 -1.819 -6.176 -0.786 0.083 HAB P4L 19 P4L HAC HAC H 0 1 N N N -31.346 7.807 -1.160 -5.393 1.571 0.039 HAC P4L 20 P4L HAD HAD H 0 1 N N N -27.667 9.236 -2.774 -4.522 -2.610 0.073 HAD P4L 21 P4L HAE HAE H 0 1 N N N -32.279 10.080 -1.437 -2.949 2.014 -0.007 HAE P4L 22 P4L HAF HAF H 0 1 N N N -35.819 15.253 -2.476 3.955 -2.737 -0.334 HAF P4L 23 P4L HAFA HAFA H 0 0 N N N -34.461 15.692 -1.377 3.375 -1.605 -1.585 HAFA P4L 24 P4L HAG HAG H 0 1 N N N -34.679 13.326 -3.266 2.015 -2.317 1.038 HAG P4L 25 P4L HAGA HAGA H 0 0 N N N -34.531 13.321 -1.463 1.460 -2.725 -0.592 HAGA P4L 26 P4L HAH HAH H 0 1 N N N -32.179 16.741 -2.154 3.385 1.206 -1.198 HAH P4L 27 P4L HAHA HAHA H 0 0 N N N -31.610 16.618 -3.859 3.323 1.813 0.471 HAHA P4L 28 # 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 P4L N1 C2 DOUB Y N 1 P4L N1 C6 SING Y N 2 P4L C2 N3 SING Y N 3 P4L C2 CAN SING Y N 4 P4L N3 C4 DOUB Y N 5 P4L C4 C5 SING Y N 6 P4L C4 CAG SING N N 7 P4L C5 C6 DOUB Y N 8 P4L C5 CAH SING N N 9 P4L C6 O6 SING N N 10 P4L CAB CAC DOUB Y N 11 P4L CAB CAD SING Y N 12 P4L CAC CAE SING Y N 13 P4L CAD NAI DOUB Y N 14 P4L CAE CAN DOUB Y N 15 P4L CAF CAG SING N N 16 P4L CAF SAL SING N N 17 P4L CAH SAL SING N N 18 P4L NAI CAN SING Y N 19 P4L O6 HO6 SING N N 20 P4L CAB HAB SING N N 21 P4L CAC HAC SING N N 22 P4L CAD HAD SING N N 23 P4L CAE HAE SING N N 24 P4L CAF HAF SING N N 25 P4L CAF HAFA SING N N 26 P4L CAG HAG SING N N 27 P4L CAG HAGA SING N N 28 P4L CAH HAH SING N N 29 P4L CAH HAHA SING N N 30 # 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 P4L SMILES ACDLabs 12.01 "n1c(O)c3c(nc1c2ncccc2)CCSC3" P4L SMILES_CANONICAL CACTVS 3.370 "Oc1nc(nc2CCSCc12)c3ccccn3" P4L SMILES CACTVS 3.370 "Oc1nc(nc2CCSCc12)c3ccccn3" P4L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)c2nc3c(c(n2)O)CSCC3" P4L SMILES "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)c2nc3c(c(n2)O)CSCC3" P4L InChI InChI 1.03 "InChI=1S/C12H11N3OS/c16-12-8-7-17-6-4-9(8)14-11(15-12)10-3-1-2-5-13-10/h1-3,5H,4,6-7H2,(H,14,15,16)" P4L InChIKey InChI 1.03 RBVWEFJWVRUKIS-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 P4L "SYSTEMATIC NAME" ACDLabs 12.01 "2-(pyridin-2-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol" P4L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P4L "Create component" 2010-04-14 PDBJ P4L "Modify aromatic_flag" 2011-06-04 RCSB P4L "Modify descriptor" 2011-06-04 RCSB #