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R8V : Summary

Code

R8V

One-letter code

X

Molecule name

(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 2.0.6 (3~{S})-2-methyl-3-oxidanyl-3~{H}-isoindol-1-one

Formula

C9 H9 N O2

Formal charge

0

Molecular weight

163.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc2c(cc1)C(N(C)C2O)=O
SMILES CACTVS 3.385 CN1[CH](O)c2ccccc2C1=O
SMILES OpenEye OEToolkits 2.0.6 CN1C(c2ccccc2C1=O)O
Canonical SMILES CACTVS 3.385 CN1[C@@H](O)c2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1[C@H](c2ccccc2C1=O)O

IUPAC InChI

InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1

IUPAC InChI key

UCEXMNLISKKYAE-QMMMGPOBSA-N
R8V

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned