data_8WW # _chem_comp.id 8WW _chem_comp.name "6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-21 _chem_comp.pdbx_modified_date 2017-09-29 _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 271.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WW _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 5NGS _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 8WW N1 N1 N 0 1 N N N -26.433 12.425 11.926 -1.671 3.314 0.001 N1 8WW 1 8WW N3 N2 N 0 1 Y N N -28.234 10.785 16.738 -3.678 -1.719 -0.002 N3 8WW 2 8WW C4 C1 C 0 1 N N N -32.568 10.615 12.629 2.368 -1.471 -0.001 C4 8WW 3 8WW C5 C2 C 0 1 Y N N -33.577 11.403 13.440 3.628 -0.645 -0.000 C5 8WW 4 8WW C6 C3 C 0 1 Y N N -34.102 12.594 12.951 4.203 -0.260 -1.197 C6 8WW 5 8WW C7 C4 C 0 1 Y N N -35.023 13.313 13.694 5.359 0.498 -1.196 C7 8WW 6 8WW C8 C5 C 0 1 Y N N -35.427 12.857 14.931 5.940 0.872 0.001 C8 8WW 7 8WW C10 C6 C 0 1 Y N N -33.991 10.954 14.688 4.206 -0.267 1.197 C10 8WW 8 8WW C13 C7 C 0 1 Y N N -26.658 11.367 15.307 -3.861 0.498 0.000 C13 8WW 9 8WW C1 C8 C 0 1 Y N N -26.957 12.014 13.099 -2.105 1.998 -0.000 C1 8WW 10 8WW N2 N3 N 0 1 Y N N -28.316 11.853 13.182 -1.202 1.026 0.000 N2 8WW 11 8WW C2 C9 C 0 1 Y N N -28.863 11.443 14.330 -1.571 -0.253 -0.001 C2 8WW 12 8WW S1 S1 S 0 1 N N N -30.599 11.227 14.465 -0.363 -1.536 -0.002 S1 8WW 13 8WW C3 C10 C 0 1 N N N -31.136 11.119 12.741 1.150 -0.544 -0.001 C3 8WW 14 8WW C9 C11 C 0 1 Y N N -34.912 11.679 15.430 5.365 0.488 1.198 C9 8WW 15 8WW C11 C12 C 0 1 Y N N -28.036 11.194 15.441 -2.934 -0.556 -0.001 C11 8WW 16 8WW C12 C13 C 0 1 Y N N -27.025 10.738 17.326 -4.981 -1.359 -0.001 C12 8WW 17 8WW N4 N4 N 0 1 Y N N -26.046 11.077 16.503 -5.086 -0.059 0.006 N4 8WW 18 8WW N5 N5 N 0 1 Y N N -26.113 11.771 14.122 -3.405 1.755 0.001 N5 8WW 19 8WW H1 H1 H 0 1 N N N -27.167 12.555 11.260 -0.721 3.512 0.002 H1 8WW 20 8WW H2 H2 H 0 1 N N N -25.949 13.289 12.062 -2.317 4.038 -0.003 H2 8WW 21 8WW H3 H3 H 0 1 N N N -29.111 10.564 17.164 -3.331 -2.625 -0.006 H3 8WW 22 8WW H4 H4 H 0 1 N N N -32.867 10.661 11.571 2.346 -2.099 -0.892 H4 8WW 23 8WW H5 H5 H 0 1 N N N -32.592 9.570 12.972 2.345 -2.100 0.888 H5 8WW 24 8WW H6 H6 H 0 1 N N N -33.789 12.961 11.985 3.750 -0.552 -2.133 H6 8WW 25 8WW H7 H7 H 0 1 N N N -35.427 14.235 13.303 5.809 0.798 -2.131 H7 8WW 26 8WW H8 H8 H 0 1 N N N -36.145 13.421 15.508 6.844 1.463 0.002 H8 8WW 27 8WW H9 H9 H 0 1 N N N -33.592 10.032 15.084 3.754 -0.564 2.132 H9 8WW 28 8WW H10 H10 H 0 1 N N N -30.471 10.427 12.203 1.173 0.084 0.890 H10 8WW 29 8WW H11 H11 H 0 1 N N N -31.073 12.118 12.284 1.173 0.086 -0.890 H11 8WW 30 8WW H12 H12 H 0 1 N N N -35.226 11.321 16.399 5.819 0.779 2.134 H12 8WW 31 8WW H13 H13 H 0 1 N N N -26.870 10.455 18.357 -5.813 -2.047 -0.005 H13 8WW 32 # 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 8WW N1 C1 SING N N 1 8WW C4 C3 SING N N 2 8WW C4 C5 SING N N 3 8WW C3 S1 SING N N 4 8WW C6 C5 DOUB Y N 5 8WW C6 C7 SING Y N 6 8WW C1 N2 DOUB Y N 7 8WW C1 N5 SING Y N 8 8WW N2 C2 SING Y N 9 8WW C5 C10 SING Y N 10 8WW C7 C8 DOUB Y N 11 8WW N5 C13 DOUB Y N 12 8WW C2 S1 SING N N 13 8WW C2 C11 DOUB Y N 14 8WW C10 C9 DOUB Y N 15 8WW C8 C9 SING Y N 16 8WW C13 C11 SING Y N 17 8WW C13 N4 SING Y N 18 8WW C11 N3 SING Y N 19 8WW N4 C12 DOUB Y N 20 8WW N3 C12 SING Y N 21 8WW N1 H1 SING N N 22 8WW N1 H2 SING N N 23 8WW N3 H3 SING N N 24 8WW C4 H4 SING N N 25 8WW C4 H5 SING N N 26 8WW C6 H6 SING N N 27 8WW C7 H7 SING N N 28 8WW C8 H8 SING N N 29 8WW C10 H9 SING N N 30 8WW C3 H10 SING N N 31 8WW C3 H11 SING N N 32 8WW C9 H12 SING N N 33 8WW C12 H13 SING N N 34 # 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 8WW InChI InChI 1.03 "InChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)" 8WW InChIKey InChI 1.03 PAAAKNYXXIVNCJ-UHFFFAOYSA-N 8WW SMILES_CANONICAL CACTVS 3.385 "Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1" 8WW SMILES CACTVS 3.385 "Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1" 8WW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)N" 8WW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)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 8WW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8WW "Create component" 2017-03-21 EBI 8WW "Initial release" 2017-10-04 RCSB #