A1I80

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

Created:	2025-03-27
Last modified:	2026-02-11

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	15

2D diagram of A1I80

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Chemical Component Summary
Name	(2~{S})-2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propan-1-ol
Formula	C₁₂ H₁₂ Cl N₅ O
Molecular Weight	277.71
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES	OpenEye OEToolkits	2.0.7	CC(CO)n1cc(nn1)c2c3cc[nH]c3ncc2Cl
Canonical SMILES	CACTVS	3.385	C[C@@H](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](CO)n1cc(nn1)c2c3cc[nH]c3ncc2Cl
InChI	InChI	1.06	InChI=1S/C12H12ClN5O/c1-7(6-19)18-5-10(16-17-18)11-8-2-3-14-12(8)15-4-9(11)13/h2-5,7,19H,6H2,1H3,(H,14,15)/t7-/m0/s1
InChIKey	InChI	1.06	VEBUFUGPOQCNLA-ZETCQYMHSA-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.