Chemical Components in the PDB

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B8E : Summary

Code

B8E

One-letter code

X

Molecule name

methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate

Formula

C13 H13 N O2 S

Formal charge

0

Molecular weight

247.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)Cc1nc(sc1C)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(s1)c2ccccc2)CC(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)Cc1nc(sc1C)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(s1)c2ccccc2)CC(=O)OC

IUPAC InChI

InChI=1S/C13H13NO2S/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

IUPAC InChI key

IGRGQWSVDTYHID-UHFFFAOYSA-N
B8E

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-22

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned