Chemical Components in the PDB

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3E0 : Summary

Code

3E0

One-letter code

X

Molecule name

4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
OpenEye OEToolkits 1.9.2 4-[4-(3-fluoranyl-2-methoxy-phenyl)-1,3-thiazol-2-yl]morpholine

Formula

C14 H15 F N2 O2 S

Formal charge

0

Molecular weight

294.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3cccc(c1nc(sc1)N2CCOCC2)c3OC
SMILES CACTVS 3.385 COc1c(F)cccc1c2csc(n2)N3CCOCC3
SMILES OpenEye OEToolkits 1.9.2 COc1c(cccc1F)c2csc(n2)N3CCOCC3
Canonical SMILES CACTVS 3.385 COc1c(F)cccc1c2csc(n2)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1c(cccc1F)c2csc(n2)N3CCOCC3

IUPAC InChI

InChI=1S/C14H15FN2O2S/c1-18-13-10(3-2-4-11(13)15)12-9-20-14(16-12)17-5-7-19-8-6-17/h2-4,9H,5-8H2,1H3

IUPAC InChI key

RWYMBUBQZGZFES-UHFFFAOYSA-N
3E0

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-29

Last modified at

2015-07-24

Status

Released

Obsoleted

Not Assigned