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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h12H 
SNI InChIKey         InChI                1.02b MXLAAGNIPFEHEI-MILCRMHBDS                                                                                                                   
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]                                                                                                      
# 
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 
# 
