Chemical Components in the PDB

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5YE : Summary

Code

5YE

One-letter code

X

Molecule name

6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one

Formula

C18 H18 F N3 O S

Formal charge

0

Molecular weight

343.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3

IUPAC InChI key

MKBFOAQLSFHEGN-UHFFFAOYSA-N
5YE

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-05

Last modified at

2016-02-19

Status

Released

Obsoleted

Not Assigned