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- ChemComp-3L7: (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphon... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3L7
NameName: (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid

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Chemical information

Composition
Formula: C13H21N5O8P2 / Number of atoms: 49 / Formula weight: 437.282 / Formal charge: 0
Others

4rao

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RAO
History
Create componentSep 11, 2014
Initial releaseJan 7, 2015
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

ACDLabs 12.01O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
CACTVS 3.385O[P](O)(=O)CCN(CCOC=C[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOC=CP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)CCN(CCO\C=C\[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCO/C=C/P(=O)(O)O)CCP(=O)(O)O)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+

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InChIKey

InChI 1.03SGNFOZIWXPTVIN-SOFGYWHQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
OpenEye OEToolkits 1.7.62-[2-(6-oxidanylidene-1H-purin-9-yl)ethyl-[2-[(E)-2-phosphonoethenoxy]ethyl]amino]ethylphosphonic acid

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PDB entries

Showing all 2 items

PDB-4rao:
Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents

PDB-5kns:
E coli hypoxanthine guanine phosphoribosyltransferase in complexed with 9-[(N-phosphonoethyl-N-phosphonoethoxyethyl)-2-aminoethyl]hypoxanthine

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