Chemical Components in the PDB

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7NI : Summary

Code

7NI

One-letter code

X

Molecule name

7-NITROINDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 7-nitro-1H-indazole
OpenEye OEToolkits 1.5.0 7-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)c1cccc2c1nnc2
SMILES CACTVS 3.341 [O-][N+](=O)c1cccc2cn[nH]c12
SMILES OpenEye OEToolkits 1.5.0 c1cc2cn[nH]c2c(c1)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 [O-][N+](=O)c1cccc2cn[nH]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cn[nH]c2c(c1)[N+](=O)[O-]

IUPAC InChI

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

IUPAC InChI key

PQCAUHUKTBHUSA-UHFFFAOYSA-N
7NI

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

1999-09-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned