Chemical Components in the PDB

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5CH : Summary

Code

5CH

One-letter code

X

Molecule name

5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine
OpenEye OEToolkits 1.5.0 5-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine

Formula

C18 H15 Cl N2 O2 S

Formal charge

0

Molecular weight

358.842 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c3ccc(c2cc(Cl)cnc2c1cnc(cc1)C)cc3)C
SMILES CACTVS 3.341 Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C
Canonical SMILES CACTVS 3.341 Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C

IUPAC InChI

InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

IUPAC InChI key

MNJVRJDLRVPLFE-UHFFFAOYSA-N
5CH

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned