data_SNI # _chem_comp.id SNI _chem_comp.name "9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)-1,9-DIHYDRO-PURINE-6-THIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N4 O4 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SELENOINOSINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-02-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 331.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1S3F _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 SNI "O5'" O5* O 0 1 N N N -1.543 -10.357 -22.116 2.643 0.806 5.018 "O5'" SNI 1 SNI "C5'" C5* C 0 1 N N N -2.076 -9.094 -22.390 1.611 -0.179 4.961 "C5'" SNI 2 SNI "C4'" C4* C 0 1 N N R -2.062 -8.173 -21.217 0.425 0.367 4.164 "C4'" SNI 3 SNI "O4'" O4* O 0 1 N N N -0.706 -7.866 -20.765 0.834 0.655 2.816 "O4'" SNI 4 SNI "C1'" C1* C 0 1 N N R -0.287 -6.464 -21.040 -0.295 0.372 1.963 "C1'" SNI 5 SNI N9 N9 N 0 1 Y N N 0.673 -6.469 -22.163 0.143 0.146 0.584 N9 SNI 6 SNI C4 C4 C 0 1 Y N N 1.045 -5.397 -22.998 -0.594 0.386 -0.555 C4 SNI 7 SNI N3 N3 N 0 1 Y N N 0.665 -4.045 -22.914 -1.826 0.869 -0.783 N3 SNI 8 SNI C2 C2 C 0 1 Y N N 1.173 -3.235 -23.918 -2.293 1.006 -1.990 C2 SNI 9 SNI N1 N1 N 0 1 Y N N 2.034 -3.712 -24.912 -1.548 0.669 -3.095 N1 SNI 10 SNI C6 C6 C 0 1 Y N N 2.500 -5.057 -25.007 -0.246 0.163 -2.929 C6 SNI 11 SNI SE SE SE 0 0 N N N 3.289 -5.388 -25.957 0.706 -0.265 -4.275 SE SNI 12 SNI C5 C5 C 0 1 Y N N 1.931 -5.927 -23.967 0.237 0.022 -1.635 C5 SNI 13 SNI N7 N7 N 0 1 Y N N 2.125 -7.269 -23.734 1.407 -0.418 -1.106 N7 SNI 14 SNI C8 C8 C 0 1 Y N N 1.350 -7.606 -22.612 1.349 -0.344 0.195 C8 SNI 15 SNI "C2'" C2* C 0 1 N N R -1.722 -5.777 -21.134 -0.891 -0.923 2.570 "C2'" SNI 16 SNI "O2'" O2* O 0 1 N N N -1.994 -5.102 -19.916 -2.279 -1.043 2.252 "O2'" SNI 17 SNI "C3'" C3* C 0 1 N N S -2.762 -6.867 -21.476 -0.690 -0.691 4.091 "C3'" SNI 18 SNI "O3'" O3* O 0 1 N N N -3.840 -6.801 -20.550 -1.894 -0.201 4.685 "O3'" SNI 19 SNI "H5'" H5* H 0 1 N N N -1.551 -10.943 -22.863 3.369 0.422 5.528 "H5'" SNI 20 SNI "H5'1" 1H5* H 0 0 N N N -1.559 -8.629 -23.262 1.286 -0.424 5.973 "H5'1" SNI 21 SNI "H5'2" 2H5* H 0 0 N N N -3.105 -9.183 -22.808 1.992 -1.077 4.475 "H5'2" SNI 22 SNI "H4'" H4* H 0 1 N N N -2.613 -8.733 -20.426 0.047 1.273 4.637 "H4'" SNI 23 SNI "H1'" H1* H 0 1 N N N 0.321 -5.875 -20.314 -1.020 1.185 2.005 "H1'" SNI 24 SNI H2 H2 H 0 1 N N N 0.881 -2.171 -23.926 -3.291 1.394 -2.127 H2 SNI 25 SNI HN1 HN1 H 0 1 N N N 2.860 -3.113 -24.898 -1.918 0.781 -3.985 HN1 SNI 26 SNI H8 H8 H 0 1 N N N 1.283 -8.607 -22.154 2.145 -0.632 0.866 H8 SNI 27 SNI "H2'" H2* H 0 1 N N N -1.763 -5.009 -21.942 -0.339 -1.800 2.232 "H2'" SNI 28 SNI H1 H1 H 0 1 N N N -2.849 -4.692 -19.972 -2.588 -1.865 2.656 H1 SNI 29 SNI "H3'" H3* H 0 1 N N N -3.141 -6.751 -22.517 -0.373 -1.613 4.578 "H3'" SNI 30 SNI H3 H3 H 0 1 N N N -4.282 -5.976 -20.713 -1.710 -0.077 5.626 H3 SNI 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 SNI "O5'" "C5'" SING N N 1 SNI "O5'" "H5'" SING N N 2 SNI "C5'" "C4'" SING N N 3 SNI "C5'" "H5'1" SING N N 4 SNI "C5'" "H5'2" SING N N 5 SNI "C4'" "O4'" SING N N 6 SNI "C4'" "C3'" SING N N 7 SNI "C4'" "H4'" SING N N 8 SNI "O4'" "C1'" SING N N 9 SNI "C1'" N9 SING N N 10 SNI "C1'" "C2'" SING N N 11 SNI "C1'" "H1'" SING N N 12 SNI N9 C4 SING Y N 13 SNI N9 C8 SING Y N 14 SNI C4 N3 SING Y N 15 SNI C4 C5 DOUB Y N 16 SNI N3 C2 DOUB Y N 17 SNI C2 N1 SING Y N 18 SNI C2 H2 SING N N 19 SNI N1 C6 SING Y N 20 SNI N1 HN1 SING N N 21 SNI C6 SE DOUB N N 22 SNI C6 C5 SING Y N 23 SNI C5 N7 SING Y N 24 SNI N7 C8 DOUB Y N 25 SNI C8 H8 SING N N 26 SNI "C2'" "O2'" SING N N 27 SNI "C2'" "C3'" SING N N 28 SNI "C2'" "H2'" SING N N 29 SNI "O2'" H1 SING N N 30 SNI "C3'" "O3'" SING N N 31 SNI "C3'" "H3'" SING N N 32 SNI "O3'" H3 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 SNI SMILES ACDLabs 10.04 "[Se]=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)CO" SNI SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=[Se])NC=Nc23" SNI SMILES CACTVS 3.341 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=[Se])NC=Nc23" SNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=[Se]" SNI SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=[Se]" SNI InChI InChI 1.03 "InChI=1S/C10H12N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1" SNI InChIKey InChI 1.03 MXLAAGNIPFEHEI-KQYNXXCUSA-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 SNI "SYSTEMATIC NAME" ACDLabs 10.04 "9-beta-D-ribofuranosyl-1,9-dihydro-6H-purine-6-selone" SNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6-selone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNI "Create component" 2004-02-25 RCSB SNI "Modify descriptor" 2011-06-04 RCSB SNI "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SNI _pdbx_chem_comp_synonyms.name SELENOINOSINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##