data_3D3 # _chem_comp.id 3D3 _chem_comp.name "2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 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 2006-03-09 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 224.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3D3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CGX _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 3D3 N1 N1 N 0 1 Y N N 5.622 -4.839 18.026 -0.184 0.816 0.004 N1 3D3 1 3D3 C3 C3 C 0 1 Y N N 5.184 -3.803 18.749 -1.526 0.911 -0.001 C3 3D3 2 3D3 N7 N7 N 0 1 Y N N 5.779 -2.663 19.201 -2.389 1.933 0.000 N7 3D3 3 3D3 C9 C9 C 0 1 Y N N 5.029 -1.797 19.879 -3.685 1.713 0.000 C9 3D3 4 3D3 N8 N8 N 0 1 Y N N 3.721 -2.009 20.162 -4.198 0.496 0.000 N8 3D3 5 3D3 C6 C6 C 0 1 Y N N 3.106 -3.132 19.723 -3.415 -0.581 0.000 C6 3D3 6 3D3 N13 N13 N 0 1 N N N 1.807 -3.379 19.935 -3.962 -1.855 0.000 N13 3D3 7 3D3 C2 C2 C 0 1 Y N N 3.837 -4.054 18.992 -2.034 -0.399 0.000 C2 3D3 8 3D3 N4 N4 N 0 1 Y N N 3.484 -5.216 18.451 -0.935 -1.241 -0.001 N4 3D3 9 3D3 C5 C5 C 0 1 Y N N 4.590 -5.663 17.858 0.175 -0.448 -0.001 C5 3D3 10 3D3 S10 S10 S 0 1 N N N 4.680 -7.174 17.012 1.838 -1.030 0.000 S10 3D3 11 3D3 C14 C14 C 0 1 N N N 6.271 -7.033 16.073 2.724 0.549 -0.001 C14 3D3 12 3D3 C11 C11 C 0 1 N N N 6.820 -8.347 15.418 4.209 0.292 0.000 C11 3D3 13 3D3 O12 O12 O 0 1 N N N 7.845 -8.315 14.721 4.627 -0.846 0.001 O12 3D3 14 3D3 N15 N15 N 0 1 N N N 6.139 -9.486 15.648 5.072 1.327 0.000 N15 3D3 15 3D3 H9 H9 H 0 1 N N N 5.486 -0.880 20.220 -4.356 2.559 -0.001 H9 3D3 16 3D3 H131 1H13 H 0 0 N N N 1.259 -2.638 19.547 -3.381 -2.632 0.000 H131 3D3 17 3D3 H132 2H13 H 0 0 N N N 1.635 -3.441 20.918 -4.925 -1.969 0.000 H132 3D3 18 3D3 H4 H4 H 0 1 N N N 2.587 -5.657 18.482 -0.951 -2.211 0.000 H4 3D3 19 3D3 H141 1H14 H 0 0 N N N 7.026 -6.738 16.817 2.453 1.118 0.889 H141 3D3 20 3D3 H142 2H14 H 0 0 N N N 6.105 -6.311 15.260 2.454 1.117 -0.891 H142 3D3 21 3D3 H151 1H15 H 0 0 N N N 6.380 -10.389 15.293 6.028 1.162 0.000 H151 3D3 22 3D3 H152 2H15 H 0 0 N N N 5.353 -9.282 16.232 4.737 2.238 -0.005 H152 3D3 23 # 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 3D3 N1 C3 SING Y N 1 3D3 N1 C5 DOUB Y N 2 3D3 C3 N7 DOUB Y N 3 3D3 C3 C2 SING Y N 4 3D3 N7 C9 SING Y N 5 3D3 C9 N8 DOUB Y N 6 3D3 C9 H9 SING N N 7 3D3 N8 C6 SING Y N 8 3D3 C6 N13 SING N N 9 3D3 C6 C2 DOUB Y N 10 3D3 N13 H131 SING N N 11 3D3 N13 H132 SING N N 12 3D3 C2 N4 SING Y N 13 3D3 N4 C5 SING Y N 14 3D3 N4 H4 SING N N 15 3D3 C5 S10 SING N N 16 3D3 S10 C14 SING N N 17 3D3 C14 C11 SING N N 18 3D3 C14 H141 SING N N 19 3D3 C14 H142 SING N N 20 3D3 C11 O12 DOUB N N 21 3D3 C11 N15 SING N N 22 3D3 N15 H151 SING N N 23 3D3 N15 H152 SING N N 24 # 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 3D3 SMILES ACDLabs 10.04 "O=C(N)CSc2nc1ncnc(c1n2)N" 3D3 SMILES_CANONICAL CACTVS 3.341 "NC(=O)CSc1[nH]c2c(N)ncnc2n1" 3D3 SMILES CACTVS 3.341 "NC(=O)CSc1[nH]c2c(N)ncnc2n1" 3D3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N" 3D3 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N" 3D3 InChI InChI 1.03 "InChI=1S/C7H8N6OS/c8-3(14)1-15-7-12-4-5(9)10-2-11-6(4)13-7/h2H,1H2,(H2,8,14)(H3,9,10,11,12,13)" 3D3 InChIKey InChI 1.03 LZGZHYMVMFIEIY-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 3D3 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(6-amino-7H-purin-8-yl)sulfanyl]acetamide" 3D3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(6-amino-7H-purin-8-yl)sulfanyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3D3 "Create component" 2006-03-09 EBI 3D3 "Modify descriptor" 2011-06-04 RCSB #