ES4

6-chloro-9H-purine

Created:	2009-12-02
Last modified:	2011-06-04

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4 entries where ES4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	13
Chiral Atom Count	0
Bond Count	14
Aromatic Bond Count	10

2D diagram of ES4

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Chemical Component Summary
Name	6-chloro-9H-purine
Systematic Name (OpenEye OEToolkits)	6-chloro-9H-purine
Formula	C₅ H₃ Cl N₄
Molecular Weight	154.557
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	Clc1ncnc2[nH]cnc12
SMILES	OpenEye OEToolkits	1.7.0	c1[nH]c2c(n1)c(ncn2)Cl
Canonical SMILES	CACTVS	3.352	Clc1ncnc2[nH]cnc12
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1[nH]c2c(n1)c(ncn2)Cl
InChI	InChI	1.03	InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey	InChI	1.03	ZKBQDFAWXLTYKS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6886, 5359277
ChEMBL	CHEMBL140037
CCDC/CSD	ETOZUI

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.