Chemical Components in the PDB

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A1ADF : Summary

Code

A1ADF

One-letter code

X

Molecule name

4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
OpenEye OEToolkits 2.0.7 4-[(~{E})-[4-(dimethylamino)phenyl]diazenyl]benzoic acid

Formula

C15 H15 N3 O2

Formal charge

0

Molecular weight

269.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)c1ccc(/N=N/c2ccc(cc2)C(=O)O)cc1
SMILES CACTVS 3.385 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(=O)O
Canonical SMILES CACTVS 3.385 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(cc1)/N=N/c2ccc(cc2)C(=O)O

IUPAC InChI

InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+

IUPAC InChI key

WCKQPPQRFNHPRJ-WUKNDPDISA-N
A1ADF

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-21

Last modified at

2024-08-02

Status

Released

Obsoleted

Not Assigned