data_5RY # _chem_comp.id 5RY _chem_comp.name "4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 F 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 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 316.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RY _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 5ETO _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 5RY C1 C1 C 0 1 N N N -12.751 27.772 -19.313 6.906 0.050 0.276 C1 5RY 1 5RY C2 C2 C 0 1 Y N N -10.456 27.492 -18.619 4.756 -0.010 1.451 C2 5RY 2 5RY C3 C3 C 0 1 Y N N -9.476 26.694 -18.111 3.381 -0.130 1.428 C3 5RY 3 5RY C4 C4 C 0 1 Y N N -12.025 25.756 -18.270 4.807 -0.258 -0.951 C4 5RY 4 5RY C5 C5 C 0 1 Y N N -11.741 27.026 -18.713 5.480 -0.074 0.259 C5 5RY 5 5RY C6 C6 C 0 1 Y N N -9.692 25.391 -17.688 2.720 -0.317 0.228 C6 5RY 6 5RY C7 C7 C 0 1 Y N N -9.465 20.577 -19.447 -3.059 -0.426 0.122 C7 5RY 7 5RY C8 C8 C 0 1 Y N N -11.004 24.965 -17.788 3.431 -0.387 -0.959 C8 5RY 8 5RY C9 C9 C 0 1 Y N N -9.972 21.445 -20.394 -3.438 0.910 -0.038 C9 5RY 9 5RY C10 C10 C 0 1 N N N -9.975 19.305 -19.403 -4.069 -1.411 0.209 C10 5RY 10 5RY C11 C11 C 0 1 N N N -11.477 19.987 -21.100 -5.667 0.302 -0.023 C11 5RY 11 5RY C12 C12 C 0 1 Y N N -8.395 22.462 -19.263 -1.234 0.755 0.032 C12 5RY 12 5RY C13 C13 C 0 1 N N N -8.539 24.438 -17.252 1.218 -0.447 0.212 C13 5RY 13 5RY N14 N1 N 0 1 N N N -13.595 28.385 -19.831 8.038 0.148 0.290 N14 5RY 14 5RY N15 N2 N 0 1 N N N -10.998 21.214 -21.227 -4.736 1.227 -0.105 N15 5RY 15 5RY N16 N3 N 0 1 Y N N -9.300 22.598 -20.236 -2.275 1.636 -0.092 N16 5RY 16 5RY N17 N4 N 0 1 N N N -11.038 19.061 -20.226 -5.359 -1.015 0.140 N17 5RY 17 5RY N18 N5 N 0 1 Y N N -8.464 21.204 -18.771 -1.701 -0.462 0.153 N18 5RY 18 5RY N19 N6 N 0 1 N N N -12.513 19.629 -21.868 -6.986 0.676 -0.090 N19 5RY 19 5RY O20 O1 O 0 1 N N N -9.608 18.354 -18.596 -3.782 -2.589 0.343 O20 5RY 20 5RY F21 F1 F 0 1 N N N -11.337 23.746 -17.417 2.778 -0.565 -2.128 F21 5RY 21 5RY S22 S1 S 0 1 N N N -7.360 23.694 -18.690 0.473 1.192 0.020 S22 5RY 22 5RY H1 H1 H 0 1 N N N -10.220 28.493 -18.948 5.270 0.137 2.389 H1 5RY 23 5RY H2 H2 H 0 1 N N N -8.477 27.098 -18.033 2.821 -0.077 2.350 H2 5RY 24 5RY H3 H3 H 0 1 N N N -13.038 25.382 -18.299 5.361 -0.312 -1.876 H3 5RY 25 5RY H4 H4 H 0 1 N N N -8.996 23.586 -16.727 0.918 -1.082 -0.622 H4 5RY 26 5RY H5 H5 H 0 1 N N N -7.896 24.996 -16.555 0.882 -0.892 1.148 H5 5RY 27 5RY H6 H6 H 0 1 N N N -9.454 23.432 -20.767 -2.203 2.597 -0.200 H6 5RY 28 5RY H7 H7 H 0 1 N N N -11.500 18.175 -20.178 -6.069 -1.674 0.197 H7 5RY 29 5RY H9 H9 H 0 1 N N N -12.904 20.282 -22.516 -7.684 0.006 -0.021 H9 5RY 30 5RY H10 H10 H 0 1 N N N -12.896 18.708 -21.794 -7.221 1.610 -0.206 H10 5RY 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 5RY N19 C11 SING N N 1 5RY N15 C11 DOUB N N 2 5RY N15 C9 SING N N 3 5RY C11 N17 SING N N 4 5RY C9 N16 SING Y N 5 5RY C9 C7 DOUB Y N 6 5RY N16 C12 SING Y N 7 5RY N17 C10 SING N N 8 5RY N14 C1 TRIP N N 9 5RY C7 C10 SING N N 10 5RY C7 N18 SING Y N 11 5RY C10 O20 DOUB N N 12 5RY C1 C5 SING N N 13 5RY C12 N18 DOUB Y N 14 5RY C12 S22 SING N N 15 5RY C5 C2 DOUB Y N 16 5RY C5 C4 SING Y N 17 5RY S22 C13 SING N N 18 5RY C2 C3 SING Y N 19 5RY C4 C8 DOUB Y N 20 5RY C3 C6 DOUB Y N 21 5RY C8 C6 SING Y N 22 5RY C8 F21 SING N N 23 5RY C6 C13 SING N N 24 5RY C2 H1 SING N N 25 5RY C3 H2 SING N N 26 5RY C4 H3 SING N N 27 5RY C13 H4 SING N N 28 5RY C13 H5 SING N N 29 5RY N16 H6 SING N N 30 5RY N17 H7 SING N N 31 5RY N19 H9 SING N N 32 5RY N19 H10 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 5RY InChI InChI 1.03 "InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)" 5RY InChIKey InChI 1.03 GEUVDHJEINQZML-UHFFFAOYSA-N 5RY SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1" 5RY SMILES CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1" 5RY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N" 5RY SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)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 5RY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-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 5RY "Create component" 2015-11-18 RCSB 5RY "Initial release" 2016-05-04 RCSB #