data_5RW # _chem_comp.id 5RW _chem_comp.name "2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 F 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 291.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RW _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 5ETM _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 5RW C1 C1 C 0 1 Y N N -0.103 -2.349 0.842 -3.835 -0.371 1.196 C1 5RW 1 5RW C2 C2 C 0 1 Y N N 1.195 -4.267 0.417 -3.835 -0.358 -1.199 C2 5RW 2 5RW C3 C3 C 0 1 Y N N 1.027 -1.570 0.984 -5.212 -0.245 1.198 C3 5RW 3 5RW C4 C4 C 0 1 Y N N 2.332 -3.483 0.544 -5.213 -0.243 -1.200 C4 5RW 4 5RW C5 C5 C 0 1 Y N N -0.059 -3.692 0.568 -3.148 -0.428 -0.002 C5 5RW 5 5RW C6 C6 C 0 1 Y N N 2.255 -2.150 0.832 -5.902 -0.181 -0.001 C6 5RW 6 5RW C7 C7 C 0 1 Y N N -0.167 -8.343 2.353 3.020 0.750 -0.003 C7 5RW 7 5RW C8 C8 C 0 1 Y N N 0.392 -7.486 3.283 2.616 -0.590 -0.002 C8 5RW 8 5RW C9 C9 C 0 1 Y N N -1.268 -6.516 2.180 0.814 0.630 0.004 C9 5RW 9 5RW C10 C10 C 0 1 N N N 0.333 -9.662 2.196 4.387 1.050 -0.002 C10 5RW 10 5RW C11 C11 C 0 1 N N N 1.910 -8.859 4.024 4.832 -1.262 -0.000 C11 5RW 11 5RW C12 C12 C 0 1 N N N -1.326 -4.547 0.365 -1.647 -0.566 -0.003 C12 5RW 12 5RW N13 N1 N 0 1 Y N N -1.219 -7.731 1.688 1.856 1.508 0.002 N13 5RW 13 5RW N14 N2 N 0 1 N N N 1.443 -7.666 4.162 3.553 -1.559 -0.001 N14 5RW 14 5RW N15 N3 N 0 1 Y N N -0.317 -6.326 3.155 1.274 -0.602 -0.002 N15 5RW 15 5RW N16 N4 N 0 1 N N N 1.433 -9.795 3.109 5.272 0.028 -0.000 N16 5RW 16 5RW N17 N5 N 0 1 N N N 2.975 -9.266 4.799 5.753 -2.280 0.001 N17 5RW 17 5RW O18 O1 O 0 1 N N N -0.086 -10.539 1.397 4.772 2.209 -0.002 O18 5RW 18 5RW F19 F1 F 0 1 N N N 3.355 -1.385 0.978 -7.248 -0.069 0.000 F19 5RW 19 5RW S20 S1 S 0 1 N N N -2.395 -5.263 1.667 -0.890 1.078 0.007 S20 5RW 20 5RW H1 H1 H 0 1 N N N -1.069 -1.878 0.952 -3.297 -0.422 2.131 H1 5RW 21 5RW H2 H2 H 0 1 N N N 1.285 -5.321 0.201 -3.297 -0.407 -2.134 H2 5RW 22 5RW H3 H3 H 0 1 N N N 0.942 -0.518 1.212 -5.748 -0.197 2.134 H3 5RW 23 5RW H4 H4 H 0 1 N N N 3.303 -3.938 0.412 -5.750 -0.189 -2.135 H4 5RW 24 5RW H5 H5 H 0 1 N N N -1.998 -3.919 -0.239 -1.332 -1.116 0.884 H5 5RW 25 5RW H6 H6 H 0 1 N N N -0.993 -5.408 -0.233 -1.332 -1.106 -0.896 H6 5RW 26 5RW H7 H7 H 0 1 N N N -1.811 -8.129 0.987 1.797 2.476 0.005 H7 5RW 27 5RW H9 H9 H 0 1 N N N 1.918 -10.669 3.085 6.224 0.214 0.000 H9 5RW 28 5RW H10 H10 H 0 1 N N N 3.380 -8.637 5.463 5.455 -3.204 0.002 H10 5RW 29 5RW H11 H11 H 0 1 N N N 3.343 -10.190 4.698 6.701 -2.077 0.002 H11 5RW 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 5RW C12 C5 SING N N 1 5RW C12 S20 SING N N 2 5RW C2 C4 DOUB Y N 3 5RW C2 C5 SING Y N 4 5RW C4 C6 SING Y N 5 5RW C5 C1 DOUB Y N 6 5RW C6 F19 SING N N 7 5RW C6 C3 DOUB Y N 8 5RW C1 C3 SING Y N 9 5RW O18 C10 DOUB N N 10 5RW S20 C9 SING N N 11 5RW N13 C9 SING Y N 12 5RW N13 C7 SING Y N 13 5RW C9 N15 DOUB Y N 14 5RW C10 C7 SING N N 15 5RW C10 N16 SING N N 16 5RW C7 C8 DOUB Y N 17 5RW N16 C11 SING N N 18 5RW N15 C8 SING Y N 19 5RW C8 N14 SING N N 20 5RW C11 N14 DOUB N N 21 5RW C11 N17 SING N N 22 5RW C1 H1 SING N N 23 5RW C2 H2 SING N N 24 5RW C3 H3 SING N N 25 5RW C4 H4 SING N N 26 5RW C12 H5 SING N N 27 5RW C12 H6 SING N N 28 5RW N13 H7 SING N N 29 5RW N16 H9 SING N N 30 5RW N17 H10 SING N N 31 5RW 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 5RW InChI InChI 1.03 "InChI=1S/C12H10FN5OS/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)" 5RW InChIKey InChI 1.03 IPIQHVUANDTQPN-UHFFFAOYSA-N 5RW SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3" 5RW SMILES CACTVS 3.385 "NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3" 5RW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F" 5RW SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F" # 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 5RW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-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 5RW "Create component" 2015-11-18 RCSB 5RW "Initial release" 2016-05-04 RCSB #