data_DX4 # _chem_comp.id DX4 _chem_comp.name 2-amino-1,9-dihydro-6H-purine-6-thione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-17 _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 167.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DX4 _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 3BMG _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 DX4 C4 C4 C 0 1 Y N N -24.489 -8.914 23.271 -0.621 1.222 -0.002 C4 DX4 1 DX4 C5 C5 C 0 1 Y N N -24.654 -10.168 23.877 -0.790 -0.168 -0.002 C5 DX4 2 DX4 C6 C6 C 0 1 N N N -25.924 -10.538 24.343 0.361 -0.989 -0.001 C6 DX4 3 DX4 C8 C8 C 0 1 Y N N -22.575 -9.940 23.272 -2.767 0.719 0.004 C8 DX4 4 DX4 N1 N1 N 0 1 N N N -26.957 -9.684 24.189 1.574 -0.394 0.001 N1 DX4 5 DX4 N2 N2 N 0 1 N N N -27.775 -7.652 23.454 2.920 1.541 0.001 N2 DX4 6 DX4 N3 N3 N 0 1 N N N -25.551 -8.101 23.153 0.613 1.740 -0.001 N3 DX4 7 DX4 C2 C2 C 0 1 N N N -26.766 -8.479 23.598 1.675 0.965 0.000 C2 DX4 8 DX4 N9 N9 N 0 1 Y N N -23.205 -8.798 22.910 -1.881 1.757 0.001 N9 DX4 9 DX4 N7 N7 N 0 1 Y N N -23.462 -10.763 23.855 -2.123 -0.411 -0.003 N7 DX4 10 DX4 S6 S6 S 0 1 N N N -26.220 -12.122 25.101 0.221 -2.695 0.001 S6 DX4 11 DX4 H8 H8 H 0 1 N N N -21.528 -10.155 23.117 -3.842 0.821 0.007 H8 DX4 12 DX4 HN2 HN2 H 0 1 N N N -27.477 -6.810 23.003 3.713 0.982 0.002 HN2 DX4 13 DX4 HN2A HN2A H 0 0 N N N -28.711 -7.838 23.753 3.008 2.507 0.001 HN2A DX4 14 DX4 HN9 HN9 H 0 1 N N N -22.787 -8.011 22.456 -2.103 2.701 0.002 HN9 DX4 15 DX4 H5 H5 H 0 1 N N N -27.868 -9.941 24.512 2.378 -0.938 0.002 H5 DX4 16 # 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 DX4 C4 C5 DOUB Y N 1 DX4 C4 N3 SING N N 2 DX4 C4 N9 SING Y N 3 DX4 C5 C6 SING N N 4 DX4 C5 N7 SING Y N 5 DX4 C6 N1 SING N N 6 DX4 C6 S6 DOUB N N 7 DX4 C8 N9 SING Y N 8 DX4 C8 N7 DOUB Y N 9 DX4 C8 H8 SING N N 10 DX4 N1 C2 SING N N 11 DX4 N1 H5 SING N N 12 DX4 N2 C2 SING N N 13 DX4 N2 HN2 SING N N 14 DX4 N2 HN2A SING N N 15 DX4 N3 C2 DOUB N N 16 DX4 N9 HN9 SING N N 17 # 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 DX4 SMILES ACDLabs 10.04 "S=C1c2ncnc2N=C(N1)N" DX4 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2[nH]cnc2C(=S)N1" DX4 SMILES CACTVS 3.341 "NC1=Nc2[nH]cnc2C(=S)N1" DX4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)C(=S)NC(=N2)N" DX4 SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)C(=S)NC(=N2)N" DX4 InChI InChI 1.03 "InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" DX4 InChIKey InChI 1.03 WYWHKKSPHMUBEB-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 DX4 "SYSTEMATIC NAME" ACDLabs 10.04 2-amino-1,9-dihydro-6H-purine-6-thione DX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-1,9-dihydropurine-6-thione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DX4 "Create component" 2007-12-17 RCSB DX4 "Modify descriptor" 2011-06-04 RCSB #