Chemical Components in the PDB

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2HU : Summary

Code

2HU

One-letter code

X

Molecule name

5-nitro-1H-indole

Systematic names

ProgramVersionName
ACDLabs 12.01 5-nitro-1H-indole
OpenEye OEToolkits 1.7.6 5-nitro-1H-indole

Formula

C8 H6 N2 O2

Formal charge

0

Molecular weight

162.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cc2c(cc1)ncc2
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc2[nH]ccc2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc[nH]2)cc1[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc2[nH]ccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc[nH]2)cc1[N+](=O)[O-]

IUPAC InChI

InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H

IUPAC InChI key

OZFPSOBLQZPIAV-UHFFFAOYSA-N
2HU

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-22

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned