Chemical Components in the PDB

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7I2 : Summary

Code

7I2

One-letter code

X

Molecule name

7-NITROINDAZOLE-2-CARBOXAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 7-nitro-2H-indazole-2-carboximidamide
OpenEye OEToolkits 1.5.0 7-nitroindazole-2-carboximidamide

Formula

C8 H7 N5 O2

Formal charge

0

Molecular weight

205.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c2cccc1c2nn(c1)C(=[N@H])N
SMILES CACTVS 3.341 NC(=N)n1cc2cccc(c2n1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc2cn(nc2c(c1)[N+](=O)[O-])C(=N)N
Canonical SMILES CACTVS 3.341 NC(=N)n1cc2cccc(c2n1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cn(nc2c(c1)[N+](=O)[O-])C(=N)N

IUPAC InChI

InChI=1S/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)

IUPAC InChI key

GFYAZUABYOOPCN-UHFFFAOYSA-N
7I2

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned