A1BAH

(2S)-2-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol

Created:	2024-09-25
Last modified:	2025-06-11

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1 entries where A1BAH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	10

2D diagram of A1BAH

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Chemical Component Summary
Name	(2S)-2-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-cyclopentyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanol
Formula	C₁₃ H₁₈ N₄ O
Molecular Weight	246.308
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Nc1ncnc2[NH]ccc21)C1CCCC1
SMILES	CACTVS	3.385	OC[CH](Nc1ncnc2[nH]ccc12)C3CCCC3
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CO)C3CCCC3
Canonical SMILES	CACTVS	3.385	OC[C@@H](Nc1ncnc2[nH]ccc12)C3CCCC3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@H](CO)C3CCCC3
InChI	InChI	1.06	InChI=1S/C13H18N4O/c18-7-11(9-3-1-2-4-9)17-13-10-5-6-14-12(10)15-8-16-13/h5-6,8-9,11,18H,1-4,7H2,(H2,14,15,16,17)/t11-/m1/s1
InChIKey	InChI	1.06	YAORBZZCIYGVSL-LLVKDONJSA-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.