A1A6N

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

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

Find Related PDB Entry
1 entries where A1A6N is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	10

2D diagram of A1A6N

Toggle Hydrogen Toggle Labels

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

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC1(O)CCN(C1)c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	CC[C]1(O)CCN(C1)c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	CCC1(CCN(C1)c2c3cc[nH]c3ncn2)O
Canonical SMILES	CACTVS	3.385	CC[C@@]1(O)CCN(C1)c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC[C@]1(CCN(C1)c2c3cc[nH]c3ncn2)O
InChI	InChI	1.06	InChI=1S/C12H16N4O/c1-2-12(17)4-6-16(7-12)11-9-3-5-13-10(9)14-8-15-11/h3,5,8,17H,2,4,6-7H2,1H3,(H,13,14,15)/t12-/m1/s1
InChIKey	InChI	1.06	ZIDJMGDKZSTBBG-GFCCVEGCSA-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.