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- ChemComp-9YN: (2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9YN
NameName: (2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide

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Chemical information

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

5on3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9YN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ON3
History
Create componentAug 3, 2017
Other modificationAug 9, 2017
Initial releaseNov 15, 2017
External linksUniChem / ChemSpider / PubChem / 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(C)C[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC(C)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/c1-7(2)3-8(17)15(26)22-10-12(25)9(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)/t8-,9+,10+,12+,16+/m0/s1

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InChIKey

InChI 1.03NMAIYRCXMINABF-GBPQWNHNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide

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PDB entries

Showing all 1 items

PDB-5on3:
Quaternary complex of mutant T252A of E. coli leucyl-tRNA synthetase with tRNA(leu), leucyl-adenylate analogue, and post-transfer editing analogue of leucine in the aminoacylation conformation

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