Chemical Components in the PDB

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JCB : Summary

Code

JCB

One-letter code

X

Molecule name

N-(P-TOLUENESULFONYL)-INDOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(4-methylphenyl)sulfonyl]-1H-indole
OpenEye OEToolkits 1.5.0 1-(4-methylphenyl)sulfonylindole

Formula

C15 H13 N O2 S

Formal charge

0

Molecular weight

271.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(cc1)C)n3c2ccccc2cc3
SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)S(=O)(=O)n2ccc3c2cccc3
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)S(=O)(=O)n2ccc3c2cccc3

IUPAC InChI

InChI=1S/C15H13NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h2-11H,1H3

IUPAC InChI key

JNRRPYFLDADLJW-UHFFFAOYSA-N
JCB

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned