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- ChemComp-3L6: (2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3L6
NameName: (2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid

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Chemical information

Composition
Formula: C12H22N7O4P / Number of atoms: 46 / Formula weight: 359.321 / Formal charge: 0
Others

4ran

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RAN
History
Create componentSep 11, 2014
Initial releaseJan 7, 2015
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

ACDLabs 12.01O=P(O)(O)CCN(CCCN)CCn1c2N=C(NC(=O)c2nc1)N
CACTVS 3.385NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C12H22N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1-7,13H2,(H2,21,22,23)(H3,14,16,17,20)

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InChIKey

InChI 1.03JXSWXCFQTAYPAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid
OpenEye OEToolkits 1.7.62-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)ethyl-(3-azanylpropyl)amino]ethylphosphonic acid

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PDB entries

Showing all 2 items

PDB-4ran:
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-6apu:
Crystal structure of Trypanosoma brucei hypoxanthine-guanine phosphoribosyltranferase in complex with (2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid

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