Chemical Components in the PDB

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S45 : Summary

Code

S45

One-letter code

X

Molecule name

(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine
OpenEye OEToolkits 1.5.0 (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine

Formula

C13 H14 Cl N3 O

Formal charge

0

Molecular weight

263.723 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3ccc(c1nc(on1)C2CCCNC2)cc3
SMILES CACTVS 3.341 Clc1ccc(cc1)c2noc(n2)[CH]3CCCNC3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2nc(on2)C3CCCNC3)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(cc1)c2noc(n2)[C@@H]3CCCNC3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2nc(on2)[C@@H]3CCCNC3)Cl

IUPAC InChI

InChI=1S/C13H14ClN3O/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2/t10-/m1/s1

IUPAC InChI key

ROGHUOMPUVCGAA-SNVBAGLBSA-N
S45

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned