4YS

isoquinolin-1(2H)-one

Created:	2015-06-26
Last modified:	2016-05-25

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2 entries where 4YS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of 4YS

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Chemical Component Summary
Name	isoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	2H-isoquinolin-1-one
Formula	C₉ H₇ N O
Molecular Weight	145.158
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cccc2c1C=CNC2=O
SMILES	CACTVS	3.385	O=C1NC=Cc2ccccc12
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C=CNC2=O
Canonical SMILES	CACTVS	3.385	O=C1NC=Cc2ccccc12
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C=CNC2=O
InChI	InChI	1.03	InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChIKey	InChI	1.03	VDBNYAPERZTOOF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL339695
PubChem	5280918, 10284
ChEMBL	CHEMBL339695
ChEBI	CHEBI:18350
CCDC/CSD	CIQKUJ
COD	2216596

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.