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- ChemComp-GV6: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: GV6
NameName: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S,3S)-2-azanyl-3-methyl-pentanoate

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Chemical information

Composition
Formula: C16H25N6O8P / Number of atoms: 56 / Formula weight: 460.379 / Formal charge: 0
Others

7d5c

Type: non-polymer / PDB classification: HETAIN / Three letter code: GV6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D5C
History
Create componentSep 29, 2020
Initial releaseFeb 24, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / Nikkaji / 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[CH](C)[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N

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InChI

InChI 1.03InChI=1S/C16H25N6O8P/c1-3-7(2)9(17)16(25)30-31(26,27)28-4-8-11(23)12(24)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23-24H,3-4,17H2,1-2H3,(H,26,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,15+/m0/s1

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InChIKey

InChI 1.03ACZWYNUJBRLCEC-XATJSACLSA-N

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PDB entries

Showing all 2 items

PDB-7d5c:
IleRS in complex with a tRNA site inhibitor

PDB-8wnj:
Crystal structure of H. pylori isoleucyl-tRNA synthetase (HpIleRS) in complex with Ile-AMP

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