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LJM : Summary

Code

LJM

One-letter code

X

Molecule name

5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide
OpenEye OEToolkits 2.0.6 5-ethyl-~{N}-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide

Formula

C13 H13 F N2 O S

Formal charge

0

Molecular weight

264.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(C(NCc1ccc(F)cc1)=O)sc(c2)CC
SMILES CACTVS 3.385 CCc1sc(nc1)C(=O)NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 CCc1cnc(s1)C(=O)NCc2ccc(cc2)F
Canonical SMILES CACTVS 3.385 CCc1sc(nc1)C(=O)NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1cnc(s1)C(=O)NCc2ccc(cc2)F

IUPAC InChI

InChI=1S/C13H13FN2OS/c1-2-11-8-16-13(18-11)12(17)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,17)

IUPAC InChI key

RQZLQKRNRVOGMG-UHFFFAOYSA-N
LJM

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned