KB5

6-azanyl-9~{H}-purine-8-thiol

Created:	2019-05-09
Last modified:	2020-04-15

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1 entries where KB5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	10

2D diagram of KB5

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Chemical Component Summary
Name	6-azanyl-9~{H}-purine-8-thiol
Systematic Name (OpenEye OEToolkits)	6-azanyl-9~{H}-purine-8-thiol
Formula	C₅ H₅ N₅ S
Molecular Weight	167.192
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2[nH]c(S)nc12
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)[nH]c(n2)S)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2[nH]c(S)nc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)[nH]c(n2)S)N
InChI	InChI	1.03	InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)
InChIKey	InChI	1.03	BHVOFCPOXNYVCE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	5354970, 1201499, 81871
ChEMBL	CHEMBL1720102

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.