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- ChemComp-3L3: [(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)et... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3L3
NameName: [(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid

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Chemical information

Composition
Formula: C13H19BrN6O8P2 / Number of atoms: 49 / Formula weight: 529.177 / Formal charge: 0
Others

4rab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RAB
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/N(CCO/C=C/P(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1Br)N
CACTVS 3.385NC1=Nc2n(CCN(CCOC=C[P](O)(O)=O)C=C[P](O)(O)=O)c(Br)nc2C(=O)N1
OpenEye OEToolkits 1.7.6C(CN(CCOC=CP(=O)(O)O)C=CP(=O)(O)O)n1c2c(nc1Br)C(=O)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(CCN(CCO/C=C/[P](O)(O)=O)\C=C\[P](O)(O)=O)c(Br)nc2C(=O)N1
OpenEye OEToolkits 1.7.6C(CN(CCO/C=C/P(=O)(O)O)/C=C/P(=O)(O)O)n1c2c(nc1Br)C(=O)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C13H19BrN6O8P2/c14-12-16-9-10(17-13(15)18-11(9)21)20(12)2-1-19(4-7-29(22,23)24)3-5-28-6-8-30(25,26)27/h4,6-8H,1-3,5H2,(H2,22,23,24)(H2,25,26,27)(H3,15,17,18,21)/b7-4+,8-6+

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InChIKey

InChI 1.03PVMQSKKLLHWGSB-IJYBVRAASA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
OpenEye OEToolkits 1.7.6[(E)-2-[2-(2-azanyl-8-bromanyl-6-oxidanylidene-1H-purin-9-yl)ethyl-[2-[(E)-2-phosphonoethenoxy]ethyl]amino]ethenyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4rab:
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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