Chemical Components in the PDB

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3SH : Summary

Code

3SH

One-letter code

X

Molecule name

ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
OpenEye OEToolkits 1.7.6 ethyl 2-[(3-chloranyl-4-methyl-phenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate

Formula

C19 H17 Cl N2 O2 S

Formal charge

0

Molecular weight

372.868 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2)c3ccccc3
SMILES CACTVS 3.385 CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3
Canonical SMILES CACTVS 3.385 CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3

IUPAC InChI

InChI=1S/C19H17ClN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22)

IUPAC InChI key

CVZNJBZNWNMDTG-UHFFFAOYSA-N
3SH

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-17

Last modified at

2015-10-30

Status

Released

Obsoleted

Not Assigned