A1A2G

(3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione

Created:	2024-08-16
Last modified:	2025-05-21

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1 entries where A1A2G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	10

2D diagram of A1A2G

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Chemical Component Summary
Name	(3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
Systematic Name (OpenEye OEToolkits)	(3~{R})-1,1-bis(oxidanylidene)-3-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]thian-3-ol
Formula	C₁₂ H₁₆ N₄ O₃ S
Molecular Weight	296.345
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1(CCCS(=O)(=O)C1)CNc1ncnc2[NH]ccc21
SMILES	CACTVS	3.385	O[C]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)NCC3(CCCS(=O)(=O)C3)O
Canonical SMILES	CACTVS	3.385	O[C@]1(CCC[S](=O)(=O)C1)CNc2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)NC[C@@]3(CCCS(=O)(=O)C3)O
InChI	InChI	1.06	InChI=1S/C12H16N4O3S/c17-12(3-1-5-20(18,19)7-12)6-14-11-9-2-4-13-10(9)15-8-16-11/h2,4,8,17H,1,3,5-7H2,(H2,13,14,15,16)/t12-/m1/s1
InChIKey	InChI	1.06	KCBGMKNRIHGMKM-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
PubChem	175646733

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.