Chemical Components in the PDB

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HAB : Summary

Code

HAB

One-letter code

X

Molecule name

2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(E)-(4-hydroxyphenyl)diazenyl]benzoic acid
OpenEye OEToolkits 1.5.0 2-(4-hydroxyphenyl)diazenylbenzoic acid

Formula

C13 H10 N2 O3

Formal charge

0

Molecular weight

242.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2ccccc2/N=N/c1ccc(O)cc1
SMILES CACTVS 3.341 Oc1ccc(cc1)N=Nc2ccccc2C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)N=Nc2ccccc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)/N=N/c2ccc(cc2)O

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/h1-8,16H,(H,17,18)/b15-14+

IUPAC InChI key

DWQOTEPNRWVUDA-CCEZHUSRSA-N
HAB

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned