Chemical Components in the PDB

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8L3 : Summary

Code

8L3

One-letter code

X

Molecule name

3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine

Formula

C18 H20 Cl2 N2 O

Formal charge

0

Molecular weight

351.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl

IUPAC InChI

InChI=1S/C18H20Cl2N2O/c19-16-4-3-14(10-17(16)20)11-18(5-8-21-9-6-18)13-23-15-2-1-7-22-12-15/h1-4,7,10,12,21H,5-6,8-9,11,13H2

IUPAC InChI key

DFIMBYYXCVFOEJ-UHFFFAOYSA-N
8L3

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-27

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned