Chemical Components in the PDB

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4YS : Summary

Code

4YS

One-letter code

X

Molecule name

isoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 isoquinolin-1(2H)-one
OpenEye OEToolkits 1.9.2 2H-isoquinolin-1-one

Formula

C9 H7 N O

Formal charge

0

Molecular weight

145.158 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)

IUPAC InChI key

VDBNYAPERZTOOF-UHFFFAOYSA-N
4YS

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-26

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned