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- ChemComp-LMS: [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDRO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LMS
NameName: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl sulfamate

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Chemical information

Composition
Formula: C10H14N6O6S / Number of atoms: 37 / Formula weight: 346.32 / Formal charge: 0
OthersType: RNA LINKING / PDB classification: ATOMN / One letter code: N / Three letter code: LMS / Ideal coordinates details: Corina V3.40
History
Create componentSep 11, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=S(=O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03GNZLUJQJDPRUTD-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-sulfamoyladenosine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl sulfamate

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