Chemical Components in the PDB

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JTT : Summary

Code

JTT

One-letter code

X

Molecule name

2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 1.7.6 2,4-dimethyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide

Formula

C16 H14 N2 O S

Formal charge

0

Molecular weight

282.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1sc(nc1C)C)Nc3cc2ccccc2cc3
SMILES CACTVS 3.370 Cc1sc(C(=O)Nc2ccc3ccccc3c2)c(C)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)C)C(=O)Nc2ccc3ccccc3c2
Canonical SMILES CACTVS 3.370 Cc1sc(C(=O)Nc2ccc3ccccc3c2)c(C)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)C)C(=O)Nc2ccc3ccccc3c2

IUPAC InChI

InChI=1S/C16H14N2OS/c1-10-15(20-11(2)17-10)16(19)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,18,19)

IUPAC InChI key

CXTLAWSTWSPWGT-UHFFFAOYSA-N
JTT

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-02

Last modified at

2014-03-21

Status

Released

Obsoleted

Not Assigned