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- ChemComp-ES4: 6-chloro-9H-purine -

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Basic information

EntryDatabase: PDB chemical components / ID: ES4
NameName: 6-chloro-9H-purine

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Chemical information

Composition
Formula: C5H3ClN4 / Number of atoms: 13 / Formula weight: 154.557 / Formal charge: 0
Others

3kqo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ES4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KQO
History
Create componentDec 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352Clc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.7.0c1[nH]c2c(n1)c(ncn2)Cl

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SMILES CANONICAL

CACTVS 3.352Clc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.7.0c1[nH]c2c(n1)c(ncn2)Cl

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InChI

InChI 1.03InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

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InChIKey

InChI 1.03ZKBQDFAWXLTYKS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-chloro-9H-purine

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PDB entries

Showing all 4 items

PDB-3kqo:
Crystal Structure of hPNMT in Complex AdoHcy and 6-Chloropurine

PDB-3pbm:
The crystal structure of adenosine deaminase in complex with chloropurine from Pseudomonas aeruginosa

PDB-5ani:
Crystal structure of CDK2 in complex with 6-chloro-7H-purine processed with the CrystalDirect automated mounting and cryo-cooling technology

PDB-5cud:
Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 6-CHLOROPURINE (SGC - Diamond I04-1 fragment screening)

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