A1I8S

2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanol

Created:	2025-03-26
Last modified:	2026-02-11

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1 entries where A1I8S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	15

2D diagram of A1I8S

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Chemical Component Summary
Name	2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanol
Systematic Name (OpenEye OEToolkits)	2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanol
Formula	C₁₁ H₁₀ Cl N₅ O
Molecular Weight	263.683
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OCCn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)CCO
Canonical SMILES	CACTVS	3.385	OCCn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)CCO
InChI	InChI	1.06	InChI=1S/C11H10ClN5O/c12-8-5-14-11-7(1-2-13-11)10(8)9-6-17(3-4-18)16-15-9/h1-2,5-6,18H,3-4H2,(H,13,14)
InChIKey	InChI	1.06	VOHMYJMPPHXBIF-UHFFFAOYSA-N

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.