A1ACZ

8-chloroadenosine

Created:	2024-01-17
Last modified:	2024-12-11

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15 entries where A1ACZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	4
Bond Count	34
Aromatic Bond Count	10

2D diagram of A1ACZ

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Chemical Component Summary
Name	8-chloroadenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-chloranyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₀ H₁₂ Cl N₅ O₄
Molecular Weight	301.686
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O
SMILES	CACTVS	3.385	Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(Cl)nc12
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(c(n2)Cl)C3C(C(C(O3)CO)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Cl)nc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(c(n2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI	InChI	1.06	InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey	InChI	1.06	MHDPPLULTMGBSI-UUOKFMHZSA-N

Drug Info: DrugBank

DrugBank ID	DB16075
Name	8-Chloroadenosine
Groups	investigational
Description	8-Chloroadenosine is under investigation in clinical trial NCT02509546 (8-chloroadenosine in Treating Patients With Relapsed or Refractory Acute Myeloid Leukemia).
Synonyms	8-Chloroadenosine Adenosine, 8-chloro-
Categories	Heterocyclic Compounds, Fused-Ring Nucleic Acids, Nucleotides, and Nucleosides Nucleosides Purine Nucleosides Purines Ribonucleosides
CAS number	34408-14-5

Related Resource References

Resource Name	Reference
PubChem	147569
ChEMBL	CHEMBL4594396

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.