A1A8M

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

Created:	2024-09-20
Last modified:	2025-06-11

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1 entries where A1A8M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	30
Aromatic Bond Count	10

2D diagram of A1A8M

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Chemical Component Summary
Name	(2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{S})-4,4,4-tris(fluoranyl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
Formula	C₁₀ H₁₁ F₃ N₄ O
Molecular Weight	260.216
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)CC(CO)Nc1ncnc2[NH]ccc21
SMILES	CACTVS	3.385	OC[CH](CC(F)(F)F)Nc1ncnc2[nH]ccc12
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC(F)(F)F)CO
Canonical SMILES	CACTVS	3.385	OC[C@H](CC(F)(F)F)Nc1ncnc2[nH]ccc12
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CC(F)(F)F)CO
InChI	InChI	1.06	InChI=1S/C10H11F3N4O/c11-10(12,13)3-6(4-18)17-9-7-1-2-14-8(7)15-5-16-9/h1-2,5-6,18H,3-4H2,(H2,14,15,16,17)/t6-/m0/s1
InChIKey	InChI	1.06	ZWWQDFOFILZJIQ-LURJTMIESA-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.