Chemical Components in the PDB

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55R : Summary

Code

55R

One-letter code

X

Molecule name

2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic acid
OpenEye OEToolkits 1.9.2 2-[2-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic acid

Formula

C13 H10 N2 O3

Formal charge

0

Molecular weight

242.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2c(N/N=C1/C=CC(=O)C=C1)cccc2
SMILES CACTVS 3.385 OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)C(=O)O)NN=C2C=CC(=O)C=C2
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)C(=O)O)NN=C2C=CC(=O)C=C2

IUPAC InChI

InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,15H,(H,17,18)

IUPAC InChI key

FBVSMDPNVYJNON-UHFFFAOYSA-N
55R

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-30

Last modified at

2016-03-18

Status

Released

Obsoleted

Not Assigned