data_5RX # _chem_comp.id 5RX _chem_comp.name "2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 Cl N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-18 _chem_comp.pdbx_modified_date 2016-04-29 _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 307.759 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RX _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 5ETN _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 5RX C1 C1 C 0 1 Y N N -0.237 3.871 0.753 -3.375 -0.297 1.198 C1 5RX 1 5RX C2 C2 C 0 1 Y N N 1.428 2.254 0.263 -3.375 -0.300 -1.197 C2 5RX 2 5RX C3 C3 C 0 1 Y N N 0.735 4.824 1.011 -4.753 -0.182 1.198 C3 5RX 3 5RX C4 C4 C 0 1 Y N N 2.412 3.206 0.506 -4.754 -0.196 -1.198 C4 5RX 4 5RX C5 C5 C 0 1 Y N N 0.082 2.575 0.390 -2.687 -0.357 0.001 C5 5RX 5 5RX C6 C6 C 0 1 Y N N -0.106 -2.224 2.080 3.093 -0.449 0.001 C6 5RX 6 5RX C7 C7 C 0 1 Y N N 2.060 4.462 0.887 -5.443 -0.131 0.000 C7 5RX 7 5RX C8 C8 C 0 1 Y N N 0.405 -1.279 2.991 3.471 0.897 -0.000 C8 5RX 8 5RX C9 C9 C 0 1 N N N 0.418 -3.447 1.998 4.103 -1.436 0.002 C9 5RX 9 5RX C10 C10 C 0 1 N N N 1.851 -2.716 3.748 5.701 0.293 -0.000 C10 5RX 10 5RX C11 C11 C 0 1 Y N N -1.198 -0.356 1.864 1.266 0.734 -0.000 C11 5RX 11 5RX C12 C12 C 0 1 N N N -1.018 1.518 0.101 -1.185 -0.482 0.001 C12 5RX 12 5RX N13 N1 N 0 1 N N N 1.436 -1.456 3.856 4.770 1.221 -0.001 N13 5RX 13 5RX N14 N2 N 0 1 Y N N -0.279 -0.123 2.775 2.307 1.624 -0.001 N14 5RX 14 5RX N15 N3 N 0 1 N N N 1.443 -3.663 2.847 5.394 -1.035 0.002 N15 5RX 15 5RX N16 N4 N 0 1 Y N N -1.135 -1.641 1.402 1.734 -0.489 -0.004 N16 5RX 16 5RX N17 N5 N 0 1 N N N 2.964 -3.073 4.510 7.021 0.673 -0.002 N17 5RX 17 5RX O18 O1 O 0 1 N N N 0.019 -4.471 1.176 3.818 -2.622 0.004 O18 5RX 18 5RX S19 S1 S 0 1 N N N -2.284 0.900 1.346 -0.442 1.168 -0.001 S19 5RX 19 5RX CL1 CL1 CL 0 0 N N N 3.221 5.640 1.202 -7.174 -0.000 -0.000 CL20 5RX 20 5RX H1 H1 H 0 1 N N N -1.277 4.149 0.838 -2.837 -0.337 2.133 H1 5RX 21 5RX H2 H2 H 0 1 N N N 1.713 1.254 -0.028 -2.837 -0.346 -2.132 H2 5RX 22 5RX H3 H3 H 0 1 N N N 0.461 5.827 1.303 -5.290 -0.132 2.134 H3 5RX 23 5RX H4 H4 H 0 1 N N N 3.454 2.948 0.392 -5.291 -0.152 -2.133 H4 5RX 24 5RX H5 H5 H 0 1 N N N -1.606 1.929 -0.733 -0.866 -1.024 0.891 H5 5RX 25 5RX H6 H6 H 0 1 N N N -0.479 0.621 -0.237 -0.866 -1.026 -0.889 H6 5RX 26 5RX H7 H7 H 0 1 N N N -0.112 0.752 3.230 2.234 2.591 0.001 H7 5RX 27 5RX H8 H8 H 0 1 N N N 1.920 -4.542 2.818 6.104 -1.694 0.003 H8 5RX 28 5RX H10 H10 H 0 1 N N N 3.406 -2.395 5.098 7.254 1.614 -0.003 H10 5RX 29 5RX H11 H11 H 0 1 N N N 3.320 -4.007 4.468 7.719 -0.000 -0.001 H11 5RX 30 # 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 5RX C12 C5 SING N N 1 5RX C12 S19 SING N N 2 5RX C2 C5 DOUB Y N 3 5RX C2 C4 SING Y N 4 5RX C5 C1 SING Y N 5 5RX C4 C7 DOUB Y N 6 5RX C1 C3 DOUB Y N 7 5RX C7 C3 SING Y N 8 5RX C7 CL1 SING N N 9 5RX O18 C9 DOUB N N 10 5RX S19 C11 SING N N 11 5RX N16 C11 DOUB Y N 12 5RX N16 C6 SING Y N 13 5RX C11 N14 SING Y N 14 5RX C9 C6 SING N N 15 5RX C9 N15 SING N N 16 5RX C6 C8 DOUB Y N 17 5RX N14 C8 SING Y N 18 5RX N15 C10 SING N N 19 5RX C8 N13 SING N N 20 5RX C10 N13 DOUB N N 21 5RX C10 N17 SING N N 22 5RX C1 H1 SING N N 23 5RX C2 H2 SING N N 24 5RX C3 H3 SING N N 25 5RX C4 H4 SING N N 26 5RX C12 H5 SING N N 27 5RX C12 H6 SING N N 28 5RX N14 H7 SING N N 29 5RX N15 H8 SING N N 30 5RX N17 H10 SING N N 31 5RX N17 H11 SING N N 32 # 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 5RX InChI InChI 1.03 "InChI=1S/C12H10ClN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)" 5RX InChIKey InChI 1.03 MVZVAYOBERRXEC-UHFFFAOYSA-N 5RX SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1" 5RX SMILES CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1" 5RX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Cl" 5RX SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Cl" # 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 5RX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-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 5RX "Create component" 2015-11-18 RCSB 5RX "Initial release" 2016-05-04 RCSB #