A1JG8

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

Created:	2025-06-17
Last modified:	2026-02-11

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1 entries where A1JG8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	15

2D diagram of A1JG8

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Chemical Component Summary
Name	methyl 2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanoate
Systematic Name (OpenEye OEToolkits)	methyl 2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanoate
Formula	C₁₂ H₁₀ Cl N₅ O₂
Molecular Weight	291.693
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)Cn1cc(nn1)c2c3cc[nH]c3ncc2Cl
Canonical SMILES	CACTVS	3.385	COC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)Cn1cc(nn1)c2c3cc[nH]c3ncc2Cl
InChI	InChI	1.06	InChI=1S/C12H10ClN5O2/c1-20-10(19)6-18-5-9(16-17-18)11-7-2-3-14-12(7)15-4-8(11)13/h2-5H,6H2,1H3,(H,14,15)
InChIKey	InChI	1.06	NOOIPQAWJDLJNS-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.