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- ChemComp-DRV: [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrof... -

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Basic information

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

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Chemical information

Composition
Formula: C12H17N7O7S / Number of atoms: 44 / Formula weight: 403.371 / Formal charge: 0
Others

2zt8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DRV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZT8
History
Create componentSep 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CN
CACTVS 3.341NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O)O)N

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SMILES CANONICAL

CACTVS 3.341NCC(=O)N[S](=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@@H](O3)COS(=O)(=O)NC(=O)CN)O)O)N

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InChI

InChI 1.03InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9+,12+/m0/s1

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InChIKey

InChI 1.03AMWPZASLDLLQFT-REFFQAGNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate
OpenEye OEToolkits 1.5.0[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-(2-aminoethanoyl)sulfamate

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PDB entries

Showing all 1 items

PDB-2zt8:
Crystal structure of human Glycyl-tRNA synthetase (GlyRS) in complex with Gly-AMP analog

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