data_5RZ # _chem_comp.id 5RZ _chem_comp.name "2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 Br N5 O2 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 380.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RZ _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 5ETP _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 5RZ C1 C1 C 0 1 Y N N -9.743 26.686 -17.921 3.592 1.809 -0.006 C1 5RZ 1 5RZ C2 C2 C 0 1 Y N N -11.557 25.291 -17.238 2.358 -0.271 -0.008 C2 5RZ 2 5RZ C3 C3 C 0 1 Y N N -10.624 27.749 -18.061 4.773 1.099 -0.004 C3 5RZ 3 5RZ C4 C4 C 0 1 Y N N -12.403 26.328 -17.335 3.547 -0.968 -0.000 C4 5RZ 4 5RZ C5 C5 C 0 1 Y N N -10.215 25.416 -17.522 2.370 1.128 -0.005 C5 5RZ 5 5RZ C6 C6 C 0 1 Y N N -9.107 20.551 -19.352 -4.114 -0.606 0.003 C6 5RZ 6 5RZ C7 C7 C 0 1 Y N N -11.967 27.596 -17.724 4.753 -0.286 -0.001 C7 5RZ 7 5RZ C8 C8 C 0 1 Y N N -9.681 21.423 -20.260 -5.017 0.461 -0.001 C8 5RZ 8 5RZ C9 C9 C 0 1 N N N -9.648 19.269 -19.234 -4.624 -1.924 0.003 C9 5RZ 9 5RZ C10 C10 C 0 1 N N N -11.243 19.978 -20.909 -6.795 -1.014 -0.006 C10 5RZ 10 5RZ C11 C11 C 0 1 Y N N -8.085 22.447 -19.175 -2.944 1.229 0.005 C11 5RZ 11 5RZ C12 C12 C 0 1 N N N -9.404 24.083 -17.192 1.105 1.878 -0.001 C12 5RZ 12 5RZ C13 C13 C 0 1 N N N -7.920 24.144 -17.039 -0.209 1.140 -0.000 C13 5RZ 13 5RZ N14 N1 N 0 1 N N N -10.739 21.205 -21.047 -6.333 0.217 -0.006 N14 5RZ 14 5RZ N15 N2 N 0 1 Y N N -9.002 22.603 -20.137 -4.260 1.606 0.000 N15 5RZ 15 5RZ N16 N3 N 0 1 N N N -10.736 19.055 -20.056 -5.964 -2.094 0.005 N16 5RZ 16 5RZ N17 N4 N 0 1 Y N N -8.040 21.181 -18.715 -2.862 -0.078 0.002 N17 5RZ 17 5RZ N18 N5 N 0 1 N N N -12.297 19.619 -21.640 -8.153 -1.216 -0.004 N18 5RZ 18 5RZ O19 O1 O 0 1 N N N -10.052 23.062 -16.899 1.120 3.091 0.002 O19 5RZ 19 5RZ O20 O2 O 0 1 N N N -9.261 18.356 -18.462 -3.872 -2.884 0.001 O20 5RZ 20 5RZ S21 S1 S 0 1 N N N -7.035 23.722 -18.651 -1.570 2.332 0.005 S21 5RZ 21 5RZ BR1 BR1 BR 0 0 N N N -13.206 28.981 -17.829 6.379 -1.251 0.001 BR22 5RZ 22 5RZ H1 H1 H 0 1 N N N -8.691 26.831 -18.118 3.609 2.889 -0.004 H1 5RZ 23 5RZ H2 H2 H 0 1 N N N -11.940 24.330 -16.928 1.418 -0.804 -0.007 H2 5RZ 24 5RZ H3 H3 H 0 1 N N N -10.267 28.698 -18.433 5.717 1.624 -0.004 H3 5RZ 25 5RZ H4 H4 H 0 1 N N N -13.448 26.178 -17.106 3.539 -2.048 0.007 H4 5RZ 26 5RZ H5 H5 H 0 1 N N N -7.612 23.426 -16.264 -0.276 0.516 -0.891 H5 5RZ 27 5RZ H6 H6 H 0 1 N N N -7.635 25.161 -16.731 -0.272 0.512 0.889 H6 5RZ 28 5RZ H7 H7 H 0 1 N N N -9.162 23.434 -20.670 -4.596 2.516 -0.002 H7 5RZ 29 5RZ H8 H8 H 0 1 N N N -11.180 18.159 -20.020 -6.337 -2.990 0.004 H8 5RZ 30 5RZ H10 H10 H 0 1 N N N -12.703 20.267 -22.285 -8.509 -2.119 0.006 H10 5RZ 31 5RZ H11 H11 H 0 1 N N N -12.683 18.701 -21.544 -8.757 -0.457 -0.011 H11 5RZ 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 5RZ N18 C10 SING N N 1 5RZ N14 C10 DOUB N N 2 5RZ N14 C8 SING N N 3 5RZ C10 N16 SING N N 4 5RZ C8 N15 SING Y N 5 5RZ C8 C6 DOUB Y N 6 5RZ N15 C11 SING Y N 7 5RZ N16 C9 SING N N 8 5RZ C6 C9 SING N N 9 5RZ C6 N17 SING Y N 10 5RZ C9 O20 DOUB N N 11 5RZ C11 N17 DOUB Y N 12 5RZ C11 S21 SING N N 13 5RZ S21 C13 SING N N 14 5RZ C3 C1 DOUB Y N 15 5RZ C3 C7 SING Y N 16 5RZ C1 C5 SING Y N 17 5RZ BR1 C7 SING N N 18 5RZ C7 C4 DOUB Y N 19 5RZ C5 C2 DOUB Y N 20 5RZ C5 C12 SING N N 21 5RZ C4 C2 SING Y N 22 5RZ C12 C13 SING N N 23 5RZ C12 O19 DOUB N N 24 5RZ C1 H1 SING N N 25 5RZ C2 H2 SING N N 26 5RZ C3 H3 SING N N 27 5RZ C4 H4 SING N N 28 5RZ C13 H5 SING N N 29 5RZ C13 H6 SING N N 30 5RZ N15 H7 SING N N 31 5RZ N16 H8 SING N N 32 5RZ N18 H10 SING N N 33 5RZ N18 H11 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 5RZ InChI InChI 1.03 "InChI=1S/C13H10BrN5O2S/c14-7-3-1-6(2-4-7)8(20)5-22-13-16-9-10(18-13)17-12(15)19-11(9)21/h1-4H,5H2,(H4,15,16,17,18,19,21)" 5RZ InChIKey InChI 1.03 NIDWVLLSHNTXJV-UHFFFAOYSA-N 5RZ SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)N1" 5RZ SMILES CACTVS 3.385 "NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)N1" 5RZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Br" 5RZ SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Br" # 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 5RZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-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 5RZ "Create component" 2015-11-18 RCSB 5RZ "Initial release" 2016-05-04 RCSB #