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- ChemComp-3L4: [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-pho... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3L4
NameName: [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid

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Chemical information

Composition
Formula: C12H20N6O8P2 / Number of atoms: 48 / Formula weight: 438.27 / Formal charge: 0
Others

4rac

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RAC
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)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
CACTVS 3.385NC1=Nc2n(CCN(CCOC[P](O)(O)=O)C=C[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)C=CP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(CCN(CCOC[P](O)(O)=O)/C=C/[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)/C=C/P(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C12H20N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h4,6-7H,1-3,5,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)/b6-4+

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InChIKey

InChI 1.03HGNAMUIMUCHWJL-GQCTYLIASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-4rac:
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-6apv:
Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid

PDB-6ar9:
Crystal structure of hypoxanthine-guanine-xanthine phosphorybosyltranferase in complex with [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid

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