Chemical Components in the PDB

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TEI : Summary

Code

TEI

One-letter code

X

Molecule name

2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
OpenEye OEToolkits 1.5.0 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Formula

C16 H16 N2 O3 S

Formal charge

0

Molecular weight

316.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C
SMILES CACTVS 3.341 CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O

IUPAC InChI

InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)

IUPAC InChI key

BQSJTQLCZDPROO-UHFFFAOYSA-N
TEI

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned