Chemical Components in the PDB

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JQN : Summary

Code

JQN

One-letter code

X

Molecule name

5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one

Formula

C17 H15 N O2 S

Formal charge

0

Molecular weight

297.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3
Canonical SMILES CACTVS 3.385 Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3

IUPAC InChI

InChI=1S/C17H15NO2S/c1-11-2-5-14(6-3-11)21-10-16(19)12-4-7-15-13(8-12)9-17(20)18-15/h2-8H,9-10H2,1H3,(H,18,20)

IUPAC InChI key

RXONTIZYFOQKAA-UHFFFAOYSA-N
JQN

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-08

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned