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- ChemComp-SNI: 9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)-1,9-DIHYD... -

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Basic information

EntryDatabase: PDB chemical components / ID: SNI
NameName: 9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purine-6-thione
Synonyms: SELENOINOSINE

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Chemical information

Composition
Formula: C10H12N4O4Se / Number of atoms: 31 / Formula weight: 331.187 / Formal charge: 0
Others

1s3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SNI / Model coordinates PDB-ID: 1S3F
History
Create componentFeb 25, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[Se]=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)CO
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=[Se])NC=Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=[Se]

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=[Se])NC=Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=[Se]

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03MXLAAGNIPFEHEI-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-beta-D-ribofuranosyl-1,9-dihydro-6H-purine-6-selone
OpenEye OEToolkits 1.5.09-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6-selone

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PDB entries

Showing all 1 items

PDB-1s3f:
Purine 2'-deoxyribosyltransferase + selenoinosine

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