A1I8U

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

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

Find Related PDB Entry
1 entries where A1I8U is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	15

2D diagram of A1I8U

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{S})-4-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]butan-2-ol
Systematic Name (OpenEye OEToolkits)	(2~{S})-4-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]butan-2-ol
Formula	C₁₃ H₁₄ Cl N₅ O
Molecular Weight	291.736
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](O)CCn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES	OpenEye OEToolkits	2.0.7	CC(CCn1cc(nn1)c2c3cc[nH]c3ncc2Cl)O
Canonical SMILES	CACTVS	3.385	C[C@H](O)CCn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](CCn1cc(nn1)c2c3cc[nH]c3ncc2Cl)O
InChI	InChI	1.06	InChI=1S/C13H14ClN5O/c1-8(20)3-5-19-7-11(17-18-19)12-9-2-4-15-13(9)16-6-10(12)14/h2,4,6-8,20H,3,5H2,1H3,(H,15,16)/t8-/m0/s1
InChIKey	InChI	1.06	QZDNOLIGACZVIG-QMMMGPOBSA-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.