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- ChemComp-6W9: 2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-phosphonobutyl)am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6W9
NameName: 2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-phosphonobutyl)amino]ethylphosphonic acid
Synonyms: 9-[N-(Phosphonoethyl)-N-(phosphonobutyl)-2-aminoethyl]-hypoxanthine

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Chemical information

Composition
Formula: C13H23N5O7P2 / Number of atoms: 50 / Formula weight: 423.299 / Formal charge: 0
Others

5knv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6W9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KNV
History
Create componentJul 8, 2016
Modify synonymsJul 18, 2016
Initial releaseJul 19, 2017
Modify synonymsMar 1, 2021
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

CACTVS 3.385O[P](O)(=O)CCCCN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.5c1nc2c(n1CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)CCCCN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.5c1nc2c(n1CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C13H23N5O7P2/c19-13-11-12(14-9-15-13)18(10-16-11)5-4-17(6-8-27(23,24)25)3-1-2-7-26(20,21)22/h9-10H,1-8H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)

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InChIKey

InChI 1.03UBBYDRJNNDXCEB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5knv:
E coli hypoxanthine guanine phosphoribosyltransferase in complexed with 9-[(N-Phosphonoethyl-N-phosphonobutyl)-2-aminoethyl]-hypoxanthine

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