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- ChemComp-SO8: 2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: SO8
NameName: 2'-(L-isoleucyl)amino-2'-deoxyadenosine

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Chemical information

Composition
Formula: C16H25N7O4 / Number of atoms: 52 / Formula weight: 379.414 / Formal charge: 0
Others

5fol

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SO8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FOL
History
Create componentNov 24, 2015
Initial releaseAug 3, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[CH](C)[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O)N

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InChI

InChI 1.03InChI=1S/C16H25N7O4/c1-3-7(2)9(17)15(26)22-10-12(25)8(4-24)27-16(10)23-6-21-11-13(18)19-5-20-14(11)23/h5-10,12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,10+,12+,16+/m0/s1

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InChIKey

InChI 1.03GWYBWPBDPROZEC-DTKXOMKJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S,3S)-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-3-methyl-pentanamide

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PDB entries

Showing all 1 items

PDB-5fol:
Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with a post-transfer editing analogue of isoeucine (Ile2AA)

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