Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4YI : Summary

Code

4YI

One-letter code

X

Molecule name

2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide

Formula

C19 H15 Cl N4 O2

Formal charge

0

Molecular weight

366.801 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3
Canonical SMILES CACTVS 3.385 COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1NC(=O)c2ccccc2Cl)/N=N/c3ccccn3

IUPAC InChI

InChI=1S/C19H15ClN4O2/c1-26-17-12-13(23-24-18-8-4-5-11-21-18)9-10-16(17)22-19(25)14-6-2-3-7-15(14)20/h2-12H,1H3,(H,22,25)/b24-23+

IUPAC InChI key

JJRNGNCTPCWXGM-WCWDXBQESA-N
4YI

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-07

Last modified at

2021-09-03

Status

Released

Obsoleted

Not Assigned