A1A6U

(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol

Created:	2024-09-16
Last modified:	2025-06-11

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1 entries where A1A6U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	2
Bond Count	36
Aromatic Bond Count	10

2D diagram of A1A6U

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Chemical Component Summary
Name	(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol
Systematic Name (OpenEye OEToolkits)	(1~{R})-1-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol
Formula	C₁₂ H₁₆ N₄ O₂
Molecular Weight	248.281
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(O)C1CCCN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC3C(CO)O
Canonical SMILES	CACTVS	3.385	OC[C@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3[C@H](CO)O
InChI	InChI	1.06	InChI=1S/C12H16N4O2/c17-6-10(18)9-2-1-5-16(9)12-8-3-4-13-11(8)14-7-15-12/h3-4,7,9-10,17-18H,1-2,5-6H2,(H,13,14,15)/t9-,10+/m1/s1
InChIKey	InChI	1.06	KZXYBXYKMLWRRI-ZJUUUORDSA-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.