Z8B

5'-azido-8-bromo-5'-deoxyadenosine

Created:	2011-03-07
Last modified:	2011-06-04

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2 entries where Z8B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	4
Bond Count	35
Aromatic Bond Count	10

2D diagram of Z8B

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Chemical Component Summary
Name	5'-azido-8-bromo-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-(6-azanyl-8-bromo-purin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
Formula	C₁₀ H₁₁ Br N₈ O₃
Molecular Weight	371.15
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc2nc1c(ncnc1n2C3OC(C(O)C3O)C\N=[N+]=[N-])N
SMILES	CACTVS	3.370	Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(Br)nc12
SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CN=[N+]=[N-])O)O)N
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(Br)nc12
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N
InChI	InChI	1.03	InChI=1S/C10H11BrN8O3/c11-10-17-4-7(12)14-2-15-8(4)19(10)9-6(21)5(20)3(22-9)1-16-18-13/h2-3,5-6,9,20-21H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKey	InChI	1.03	USVISQHKGJAQDS-UUOKFMHZSA-N

Related Resource References

Resource Name	Reference
PubChem	86704393

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.