data_YH5 # _chem_comp.id YH5 _chem_comp.name "2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-04 _chem_comp.pdbx_modified_date 2016-12-08 _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 331.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YH5 _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 5U13 _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 YH5 C1 C1 C 0 1 N N N 10.386 1.570 23.710 3.905 1.768 0.001 C1 YH5 1 YH5 O1 O1 O 0 1 N N N 10.181 1.989 22.584 3.259 2.802 -0.003 O1 YH5 2 YH5 N1 N1 N 0 1 Y N N 8.450 -0.062 23.933 1.957 0.119 0.001 N1 YH5 3 YH5 S1 S1 S 0 1 N N N 6.791 -1.930 25.208 0.419 -2.141 -0.001 S1 YH5 4 YH5 C10 C2 C 0 1 Y N N 4.739 -4.478 19.703 -4.311 1.679 0.001 C10 YH5 5 YH5 C11 C3 C 0 1 Y N N 3.693 -3.593 19.499 -5.588 1.128 0.000 C11 YH5 6 YH5 C12 C4 C 0 1 Y N N 3.492 -2.525 20.343 -5.754 -0.253 -0.000 C12 YH5 7 YH5 C13 C5 C 0 1 Y N N 4.339 -2.336 21.397 -4.659 -1.078 -0.001 C13 YH5 8 YH5 C14 C6 C 0 1 N N N 2.441 -5.087 18.220 -7.956 1.307 -0.000 C14 YH5 9 YH5 N2 N2 N 0 1 Y N N 8.973 -0.675 26.052 3.170 -1.704 0.000 N2 YH5 10 YH5 C2 C7 C 0 1 Y N N 9.571 0.592 24.388 3.259 0.511 0.001 C2 YH5 11 YH5 O2 O2 O 0 1 N N N 7.258 -3.849 22.865 -2.337 -2.611 -0.001 O2 YH5 12 YH5 N3 N3 N 0 1 N N N 10.921 0.633 26.448 5.378 -0.541 0.001 N3 YH5 13 YH5 C3 C8 C 0 1 Y N N 8.122 -0.813 24.981 1.901 -1.189 0.001 C3 YH5 14 YH5 O3 O3 O 0 1 N N N 2.787 -3.714 18.448 -6.675 1.939 0.000 O3 YH5 15 YH5 C4 C9 C 0 1 Y N N 9.909 0.230 25.670 4.044 -0.645 0.001 C4 YH5 16 YH5 N4 N4 N 0 1 N N N 11.431 1.967 24.530 5.256 1.796 0.001 N4 YH5 17 YH5 C5 C10 C 0 1 N N N 11.673 1.513 25.851 5.968 0.633 -0.000 C5 YH5 18 YH5 N5 N5 N 0 1 N N N 12.767 2.091 26.469 7.340 0.691 -0.001 N5 YH5 19 YH5 C6 C11 C 0 1 N N N 6.001 -1.862 23.600 -0.809 -0.812 0.000 C6 YH5 20 YH5 C7 C12 C 0 1 N N N 6.327 -3.054 22.726 -2.194 -1.406 -0.000 C7 YH5 21 YH5 C8 C13 C 0 1 Y N N 5.386 -3.218 21.606 -3.371 -0.528 0.000 C8 YH5 22 YH5 C9 C14 C 0 1 Y N N 5.585 -4.283 20.764 -3.209 0.863 0.001 C9 YH5 23 YH5 H2 H2 H 0 1 N N N 4.886 -5.313 19.033 -4.187 2.752 -0.003 H2 YH5 24 YH5 H3 H3 H 0 1 N N N 2.672 -1.843 20.173 -6.747 -0.677 0.000 H3 YH5 25 YH5 H4 H4 H 0 1 N N N 4.193 -1.501 22.066 -4.789 -2.150 -0.000 H4 YH5 26 YH5 H5 H5 H 0 1 N N N 1.726 -5.152 17.387 -8.055 0.685 0.889 H5 YH5 27 YH5 H6 H6 H 0 1 N N N 3.348 -5.657 17.970 -8.737 2.068 -0.000 H6 YH5 28 YH5 H7 H7 H 0 1 N N N 1.984 -5.506 19.129 -8.055 0.686 -0.891 H7 YH5 29 YH5 H8 H8 H 0 1 N N N 8.914 -1.145 26.932 3.407 -2.644 -0.000 H8 YH5 30 YH5 H9 H9 H 0 1 N N N 12.073 2.635 24.155 5.721 2.647 0.001 H9 YH5 31 YH5 H10 H10 H 0 1 N N N 13.004 1.836 27.407 7.789 1.551 -0.001 H10 YH5 32 YH5 H11 H11 H 0 1 N N N 13.321 2.763 25.978 7.860 -0.127 -0.002 H11 YH5 33 YH5 H12 H12 H 0 1 N N N 6.334 -0.949 23.085 -0.679 -0.197 0.891 H12 YH5 34 YH5 H13 H13 H 0 1 N N N 4.912 -1.823 23.747 -0.678 -0.195 -0.889 H13 YH5 35 YH5 H14 H14 H 0 1 N N N 6.405 -4.965 20.936 -2.218 1.293 -0.003 H14 YH5 36 # 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 YH5 C14 O3 SING N N 1 YH5 O3 C11 SING N N 2 YH5 C11 C10 DOUB Y N 3 YH5 C11 C12 SING Y N 4 YH5 C10 C9 SING Y N 5 YH5 C12 C13 DOUB Y N 6 YH5 C9 C8 DOUB Y N 7 YH5 C13 C8 SING Y N 8 YH5 C8 C7 SING N N 9 YH5 O1 C1 DOUB N N 10 YH5 C7 O2 DOUB N N 11 YH5 C7 C6 SING N N 12 YH5 C6 S1 SING N N 13 YH5 C1 C2 SING N N 14 YH5 C1 N4 SING N N 15 YH5 N1 C2 SING Y N 16 YH5 N1 C3 DOUB Y N 17 YH5 C2 C4 DOUB Y N 18 YH5 N4 C5 SING N N 19 YH5 C3 S1 SING N N 20 YH5 C3 N2 SING Y N 21 YH5 C4 N2 SING Y N 22 YH5 C4 N3 SING N N 23 YH5 C5 N3 DOUB N N 24 YH5 C5 N5 SING N N 25 YH5 C10 H2 SING N N 26 YH5 C12 H3 SING N N 27 YH5 C13 H4 SING N N 28 YH5 C14 H5 SING N N 29 YH5 C14 H6 SING N N 30 YH5 C14 H7 SING N N 31 YH5 N2 H8 SING N N 32 YH5 N4 H9 SING N N 33 YH5 N5 H10 SING N N 34 YH5 N5 H11 SING N N 35 YH5 C6 H12 SING N N 36 YH5 C6 H13 SING N N 37 YH5 C9 H14 SING N N 38 # 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 YH5 SMILES ACDLabs 12.01 "C3(c2nc(SCC(=O)c1ccc(cc1)OC)nc2N=C(N3)N)=O" YH5 InChI InChI 1.03 "InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)" YH5 InChIKey InChI 1.03 SQNJCPSJSYBCFC-UHFFFAOYSA-N YH5 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2" YH5 SMILES CACTVS 3.385 "COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2" YH5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N" YH5 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)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 YH5 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one" YH5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-8-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-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 YH5 "Create component" 2013-09-04 RCSB YH5 "Initial release" 2014-04-02 RCSB YH5 "Other modification" 2016-12-08 RCSB #