A1A8D

(2S,3R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,3-diol

Created:	2024-09-19
Last modified:	2025-06-11

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1 entries where A1A8D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	2
Bond Count	31
Aromatic Bond Count	10

2D diagram of A1A8D

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Chemical Component Summary
Name	(2S,3R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,3-diol
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,3-diol
Formula	C₁₀ H₁₄ N₄ O₂
Molecular Weight	222.244
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(O)C(CO)Nc1ncnc2[NH]ccc21
SMILES	CACTVS	3.385	C[CH](O)[CH](CO)Nc1ncnc2[nH]ccc12
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C(CO)Nc1c2cc[nH]c2ncn1)O
Canonical SMILES	CACTVS	3.385	C[C@@H](O)[C@H](CO)Nc1ncnc2[nH]ccc12
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@H]([C@H](CO)Nc1c2cc[nH]c2ncn1)O
InChI	InChI	1.06	InChI=1S/C10H14N4O2/c1-6(16)8(4-15)14-10-7-2-3-11-9(7)12-5-13-10/h2-3,5-6,8,15-16H,4H2,1H3,(H2,11,12,13,14)/t6-,8+/m1/s1
InChIKey	InChI	1.06	ZUJPLRBOENZJHF-SVRRBLITSA-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.