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- ChemComp-3L8: [(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3L8
NameName: [(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid

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Chemical information

Composition
Formula: C12H21N5O8P2 / Number of atoms: 48 / Formula weight: 425.271 / Formal charge: 0
Others

4raq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RAQ
History
Create componentSep 11, 2014
Initial releaseJan 7, 2015
External linksUniChem / ChemSpider / Brenda / PubChem / SureChEMBL / 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)COCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
CACTVS 3.385O[P](O)(=O)CCN(CCOC[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)CCN(CCOC[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C12H21N5O8P2/c18-12-10-11(13-7-14-12)17(8-15-10)2-1-16(4-6-26(19,20)21)3-5-25-9-27(22,23)24/h7-8H,1-6,9H2,(H,13,14,18)(H2,19,20,21)(H2,22,23,24)

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InChIKey

InChI 1.03DOQZRNUAQKXUPD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid
OpenEye OEToolkits 1.7.62-[2-(6-oxidanylidene-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid

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PDB entries

Showing all 1 items

PDB-4raq:
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

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