A1AYF

(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

Created:	2024-07-11
Last modified:	2025-03-26

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1 entries where A1AYF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	2
Bond Count	21
Aromatic Bond Count	0

2D diagram of A1AYF

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Chemical Component Summary
Name	(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
Systematic Name (OpenEye OEToolkits)	(3~{a}~{R},7~{a}~{S})-3~{a},4,7,7~{a}-tetrahydroisoindole-1,3-dione
Formula	C₈ H₉ N O₂
Molecular Weight	151.163
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)C2CC=CCC12
SMILES	CACTVS	3.385	O=C1NC(=O)[CH]2CC=CC[CH]12
SMILES	OpenEye OEToolkits	2.0.7	C1C=CCC2C1C(=O)NC2=O
Canonical SMILES	CACTVS	3.385	O=C1NC(=O)[C@@H]2CC=CC[C@H]12
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1C=CC[C@H]2[C@@H]1C(=O)NC2=O
InChI	InChI	1.06	InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+
InChIKey	InChI	1.06	CIFFBTOJCKSRJY-OLQVQODUSA-N

Related Resource References

Resource Name	Reference
PubChem	92888
ChEMBL	CHEMBL3186573
ChEBI	CHEBI:194654

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.