8WW

6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine

Created:	2017-03-21
Last modified:	2017-10-04

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1 entries where 8WW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	16

2D diagram of 8WW

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Chemical Component Summary
Name	6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine
Systematic Name (OpenEye OEToolkits)	6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine
Formula	C₁₃ H₁₃ N₅ S
Molecular Weight	271.341
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)N
Canonical SMILES	CACTVS	3.385	Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)N
InChI	InChI	1.03	InChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)
InChIKey	InChI	1.03	PAAAKNYXXIVNCJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1437990
PubChem	943044
ChEMBL	CHEMBL1437990

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.