Chemical Components in the PDB

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IND : Summary

Code

IND

One-letter code

X

Molecule name

INDOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-indole
OpenEye OEToolkits 1.5.0 1H-indole

Formula

C8 H7 N

Formal charge

0

Molecular weight

117.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cccc2c1ccn2
SMILES CACTVS 3.341 [nH]1ccc2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc[nH]2
Canonical SMILES CACTVS 3.341 [nH]1ccc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc[nH]2

IUPAC InChI

InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

IUPAC InChI key

SIKJAQJRHWYJAI-UHFFFAOYSA-N
IND

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned