data_PVW # _chem_comp.id PVW _chem_comp.name "3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 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 2011-06-21 _chem_comp.pdbx_modified_date 2014-04-29 _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 226.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVW _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 3ZS1 _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 PVW C1 C1 C 0 1 N N N 40.230 1.927 33.299 -3.561 -1.082 1.745 C1 PVW 1 PVW O2 O2 O 0 1 N N N 39.272 0.880 33.149 -2.757 -0.607 0.664 O2 PVW 2 PVW C3 C3 C 0 1 N N N 38.610 1.087 31.904 -2.111 -1.643 -0.079 C3 PVW 3 PVW C4 C4 C 0 1 N N N 37.502 0.070 31.745 -1.282 -1.022 -1.205 C4 PVW 4 PVW N5 N5 N 0 1 N N N 38.009 -1.221 31.339 -0.198 -0.222 -0.631 N5 PVW 5 PVW C6 C6 C 0 1 Y N N 38.295 -1.517 30.029 1.028 -0.809 -0.365 C6 PVW 6 PVW C7 C7 C 0 1 Y N N 38.777 -2.747 29.674 2.041 -0.029 0.179 C7 PVW 7 PVW C8 C8 C 0 1 N N N 39.030 -3.830 30.560 1.791 1.335 0.446 C8 PVW 8 PVW O9 O9 O 0 1 N N N 39.456 -4.932 30.241 2.663 2.039 0.923 O9 PVW 9 PVW N10 N10 N 0 1 N N N 38.722 -3.467 31.851 0.575 1.849 0.166 N10 PVW 10 PVW C11 C11 C 0 1 N N N 38.238 -2.231 32.267 -0.394 1.083 -0.366 C11 PVW 11 PVW S12 S12 S 0 1 N N N 37.950 -2.003 33.890 -1.917 1.785 -0.710 S12 PVW 12 PVW N13 N13 N 0 1 Y N N 38.937 -2.667 28.324 3.130 -0.863 0.335 N13 PVW 13 PVW C14 C14 C 0 1 Y N N 38.551 -1.414 27.933 2.759 -2.081 -0.105 C14 PVW 14 PVW N15 N15 N 0 1 Y N N 38.152 -0.682 28.953 1.517 -2.042 -0.517 N15 PVW 15 PVW H11C H11C H 0 0 N N N 40.764 1.802 34.252 -4.017 -0.236 2.258 H11C PVW 16 PVW H12C H12C H 0 0 N N N 40.949 1.887 32.468 -4.342 -1.736 1.358 H12C PVW 17 PVW H13C H13C H 0 0 N N N 39.715 2.899 33.292 -2.937 -1.638 2.445 H13C PVW 18 PVW H31C H31C H 0 0 N N N 38.183 2.100 31.880 -1.456 -2.210 0.584 H31C PVW 19 PVW H32C H32C H 0 0 N N N 39.332 0.974 31.082 -2.862 -2.309 -0.504 H32C PVW 20 PVW HA1 HA1 H 0 1 N N N 36.986 -0.042 32.710 -0.861 -1.814 -1.825 HA1 PVW 21 PVW HB2 HB2 H 0 1 N N N 36.801 0.430 30.978 -1.921 -0.384 -1.816 HB2 PVW 22 PVW H13 H13 H 0 1 N N N 39.276 -3.393 27.726 3.998 -0.618 0.692 H13 PVW 23 PVW H10 H10 H 0 1 N N N 38.860 -4.159 32.559 0.399 2.785 0.347 H10 PVW 24 PVW H14 H14 H 0 1 N N N 38.571 -1.067 26.911 3.390 -2.957 -0.116 H14 PVW 25 # 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 PVW C1 O2 SING N N 1 PVW O2 C3 SING N N 2 PVW C3 C4 SING N N 3 PVW C4 N5 SING N N 4 PVW N5 C6 SING N N 5 PVW N5 C11 SING N N 6 PVW C6 C7 DOUB Y N 7 PVW C6 N15 SING Y N 8 PVW C7 C8 SING N N 9 PVW C7 N13 SING Y N 10 PVW C8 O9 DOUB N N 11 PVW C8 N10 SING N N 12 PVW N10 C11 SING N N 13 PVW C11 S12 DOUB N N 14 PVW N13 C14 SING Y N 15 PVW C14 N15 DOUB Y N 16 PVW C1 H11C SING N N 17 PVW C1 H12C SING N N 18 PVW C1 H13C SING N N 19 PVW C3 H31C SING N N 20 PVW C3 H32C SING N N 21 PVW C4 HA1 SING N N 22 PVW C4 HB2 SING N N 23 PVW N13 H13 SING N N 24 PVW N10 H10 SING N N 25 PVW C14 H14 SING N N 26 # 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 PVW SMILES ACDLabs 12.01 "O=C2c1c(ncn1)N(C(=S)N2)CCOC" PVW InChI InChI 1.03 "InChI=1S/C8H10N4O2S/c1-14-3-2-12-6-5(9-4-10-6)7(13)11-8(12)15/h4H,2-3H2,1H3,(H,9,10)(H,11,13,15)" PVW InChIKey InChI 1.03 VXTADZREIUKIHH-UHFFFAOYSA-N PVW SMILES_CANONICAL CACTVS 3.370 "COCCN1C(=S)NC(=O)c2[nH]cnc12" PVW SMILES CACTVS 3.370 "COCCN1C(=S)NC(=O)c2[nH]cnc12" PVW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COCCN1c2c([nH]cn2)C(=O)NC1=S" PVW SMILES "OpenEye OEToolkits" 1.7.2 "COCCN1c2c([nH]cn2)C(=O)NC1=S" # 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 PVW "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-methoxyethyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one" PVW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(2-methoxyethyl)-2-sulfanylidene-7H-purin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PVW "Create component" 2011-06-21 EBI PVW "Other modification" 2014-04-29 EBI #