Chemical Components in the PDB

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K8G : Summary

Code

K8G

One-letter code

X

Molecule name

4-nitrobenzene-1,2-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-nitrobenzene-1,2-dicarboxylic acid
OpenEye OEToolkits 2.0.6 4-nitrophthalic acid

Formula

C8 H5 N O6

Formal charge

0

Molecular weight

211.128 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1[N+](=O)[O-])C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1[N+](=O)[O-])C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)

IUPAC InChI key

SLBQXWXKPNIVSQ-UHFFFAOYSA-N
K8G

wwPDB Information

Atom count

20 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-08

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned