Chemical Components in the PDB

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7KE : Summary

Code

7KE

One-letter code

X

Molecule name

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol

Formula

C11 H11 Cl N2 O2

Formal charge

0

Molecular weight

238.67 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCCc1onc(n1)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc(on2)CCCO)Cl
Canonical SMILES CACTVS 3.385 OCCCc1onc(n1)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc(on2)CCCO)Cl

IUPAC InChI

InChI=1S/C11H11ClN2O2/c12-9-5-3-8(4-6-9)11-13-10(16-14-11)2-1-7-15/h3-6,15H,1-2,7H2

IUPAC InChI key

BTURSBZSHDJVMU-UHFFFAOYSA-N
7KE

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-04

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned