A1A6Q

(3R,4S)-4-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxolan-3-ol

Created:	2024-09-13
Last modified:	2025-06-11

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1 entries where A1A6Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	2
Bond Count	30
Aromatic Bond Count	10

2D diagram of A1A6Q

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Chemical Component Summary
Name	(3R,4S)-4-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]oxolan-3-ol
Systematic Name (OpenEye OEToolkits)	(3~{R},4~{S})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxolan-3-ol
Formula	C₁₀ H₁₂ N₄ O₂
Molecular Weight	220.228
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1COCC1Nc1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	O[CH]1COC[CH]1Nc2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC3COCC3O
Canonical SMILES	CACTVS	3.385	O[C@H]1COC[C@@H]1Nc2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@H]3COC[C@@H]3O
InChI	InChI	1.06	InChI=1S/C10H12N4O2/c15-8-4-16-3-7(8)14-10-6-1-2-11-9(6)12-5-13-10/h1-2,5,7-8,15H,3-4H2,(H2,11,12,13,14)/t7-,8-/m0/s1
InChIKey	InChI	1.06	IAFBRHXTGIBZNC-YUMQZZPRSA-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.