Chemical Components in the PDB

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5NI : Summary

Code

5NI

One-letter code

X

Molecule name

5-NITROINDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-nitro-1H-indazole
OpenEye OEToolkits 1.5.0 5-nitro-1H-indazole

Formula

C7 H5 N3 O2

Formal charge

0

Molecular weight

163.133 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cc2c(cc1)nnc2
SMILES CACTVS 3.341 [O-][N+](=O)c1ccc2[nH]ncc2c1
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1[N+](=O)[O-])cn[nH]2
Canonical SMILES CACTVS 3.341 [O-][N+](=O)c1ccc2[nH]ncc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1[N+](=O)[O-])cn[nH]2

IUPAC InChI

InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)

IUPAC InChI key

WSGURAYTCUVDQL-UHFFFAOYSA-N
5NI

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned