A1A98

{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol

Created:	2024-09-24
Last modified:	2025-06-11

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1 entries where A1A98 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	10

2D diagram of A1A98

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Chemical Component Summary
Name	{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol
Systematic Name (OpenEye OEToolkits)	[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclopentyl]methanol
Formula	C₁₂ H₁₆ N₄ O
Molecular Weight	232.282
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1(CCCC1)Nc1ncnc2[NH]ccc21
SMILES	CACTVS	3.385	OCC1(CCCC1)Nc2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC3(CCCC3)CO
Canonical SMILES	CACTVS	3.385	OCC1(CCCC1)Nc2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC3(CCCC3)CO
InChI	InChI	1.06	InChI=1S/C12H16N4O/c17-7-12(4-1-2-5-12)16-11-9-3-6-13-10(9)14-8-15-11/h3,6,8,17H,1-2,4-5,7H2,(H2,13,14,15,16)
InChIKey	InChI	1.06	WBNKWKYRGAWNJC-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.