data_YH2 # _chem_comp.id YH2 _chem_comp.name "4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N6 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-03 _chem_comp.pdbx_modified_date 2014-03-28 _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 298.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YH2 _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 4M5H _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 YH2 C01 C01 C 0 1 N N N 73.947 8.106 67.492 3.906 -1.433 0.000 C01 YH2 1 YH2 N02 N02 N 0 1 N N N 72.923 7.828 66.589 5.195 -1.028 0.001 N02 YH2 2 YH2 C03 C03 C 0 1 N N N 72.415 8.775 65.686 5.500 0.300 0.001 C03 YH2 3 YH2 N04 N04 N 0 1 N N N 72.892 10.081 65.607 4.567 1.226 0.001 N04 YH2 4 YH2 C05 C05 C 0 1 Y N N 73.941 10.378 66.539 3.269 0.899 0.001 C05 YH2 5 YH2 C06 C06 C 0 1 Y N N 74.468 9.492 67.436 2.893 -0.447 -0.005 C06 YH2 6 YH2 O07 O07 O 0 1 N N N 74.346 7.237 68.264 3.623 -2.619 0.000 O07 YH2 7 YH2 N08 N08 N 0 1 N N N 71.400 8.407 64.829 6.819 0.682 0.001 N08 YH2 8 YH2 N09 N09 N 0 1 Y N N 74.543 11.555 66.685 2.103 1.624 0.001 N09 YH2 9 YH2 C10 C10 C 0 1 Y N N 75.463 11.388 67.659 1.064 0.732 0.001 C10 YH2 10 YH2 N11 N11 N 0 1 Y N N 75.428 10.122 68.155 1.535 -0.490 -0.004 N11 YH2 11 YH2 S12 S12 S 0 1 N N N 76.477 12.661 68.225 -0.644 1.162 0.001 S12 YH2 12 YH2 C13 C13 C 0 1 N N N 75.547 13.301 69.606 -1.385 -0.489 0.000 C13 YH2 13 YH2 C14 C14 C 0 1 Y N N 74.327 14.066 69.178 -2.886 -0.367 0.000 C14 YH2 14 YH2 C15 C15 C 0 1 Y N N 72.969 13.444 69.205 -3.573 -0.310 -1.200 C15 YH2 15 YH2 C16 C16 C 0 1 Y N N 71.773 14.224 68.772 -4.948 -0.198 -1.207 C16 YH2 16 YH2 C17 C17 C 0 1 Y N N 71.938 15.627 68.304 -5.647 -0.142 0.000 C17 YH2 17 YH2 C18 C18 C 0 1 Y N N 73.284 16.255 68.275 -4.948 -0.199 1.207 C18 YH2 18 YH2 C19 C19 C 0 1 Y N N 74.472 15.475 68.713 -3.573 -0.317 1.200 C19 YH2 19 YH2 C20 C20 C 0 1 N N N 70.751 16.405 67.868 -7.074 -0.024 0.000 C20 YH2 20 YH2 N21 N21 N 0 1 N N N 69.844 17.008 67.532 -8.206 0.068 -0.000 N21 YH2 21 YH2 H1 H1 H 0 1 N N N 72.531 6.908 66.584 5.908 -1.687 0.001 H1 YH2 22 YH2 H2 H2 H 0 1 N N N 71.030 9.070 64.178 7.518 0.010 0.002 H2 YH2 23 YH2 H3 H3 H 0 1 N N N 71.033 7.477 64.858 7.051 1.624 0.002 H3 YH2 24 YH2 H4 H4 H 0 1 N N N 74.353 12.394 66.176 2.029 2.591 0.001 H4 YH2 25 YH2 H6 H6 H 0 1 N N N 75.230 12.458 70.238 -1.064 -1.031 -0.890 H6 YH2 26 YH2 H7 H7 H 0 1 N N N 76.197 13.971 70.188 -1.064 -1.031 0.890 H7 YH2 27 YH2 H8 H8 H 0 1 N N N 72.852 12.424 69.540 -3.031 -0.354 -2.133 H8 YH2 28 YH2 H9 H9 H 0 1 N N N 70.792 13.773 68.798 -5.482 -0.153 -2.145 H9 YH2 29 YH2 H10 H10 H 0 1 N N N 73.399 17.274 67.937 -5.483 -0.156 2.145 H10 YH2 30 YH2 H11 H11 H 0 1 N N N 75.450 15.934 68.694 -3.032 -0.362 2.133 H11 YH2 31 # 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 YH2 N08 C03 SING N N 1 YH2 N04 C03 DOUB N N 2 YH2 N04 C05 SING N N 3 YH2 C03 N02 SING N N 4 YH2 C05 N09 SING Y N 5 YH2 C05 C06 DOUB Y N 6 YH2 N02 C01 SING N N 7 YH2 N09 C10 SING Y N 8 YH2 C06 C01 SING N N 9 YH2 C06 N11 SING Y N 10 YH2 C01 O07 DOUB N N 11 YH2 N21 C20 TRIP N N 12 YH2 C10 N11 DOUB Y N 13 YH2 C10 S12 SING N N 14 YH2 C20 C17 SING N N 15 YH2 S12 C13 SING N N 16 YH2 C18 C17 DOUB Y N 17 YH2 C18 C19 SING Y N 18 YH2 C17 C16 SING Y N 19 YH2 C19 C14 DOUB Y N 20 YH2 C16 C15 DOUB Y N 21 YH2 C14 C15 SING Y N 22 YH2 C14 C13 SING N N 23 YH2 N02 H1 SING N N 24 YH2 N08 H2 SING N N 25 YH2 N08 H3 SING N N 26 YH2 N09 H4 SING N N 27 YH2 C13 H6 SING N N 28 YH2 C13 H7 SING N N 29 YH2 C15 H8 SING N N 30 YH2 C16 H9 SING N N 31 YH2 C18 H10 SING N N 32 YH2 C19 H11 SING N N 33 # 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 YH2 SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3" YH2 InChI InChI 1.03 "InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)" YH2 InChIKey InChI 1.03 GWZOSZRSFBULCC-UHFFFAOYSA-N YH2 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1" YH2 SMILES CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1" YH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N" YH2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#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 YH2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile" YH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YH2 "Create component" 2013-09-03 RCSB YH2 "Initial release" 2014-04-02 RCSB #