Chemical Components in the PDB

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A11 : Summary

Code

A11

One-letter code

X

Molecule name

ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate
OpenEye OEToolkits 1.5.0 ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate

Formula

C13 H18 Cl N3 O2

Formal charge

0

Molecular weight

283.754 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)N2CCC(Nc1nccc(Cl)c1)CC2
SMILES CACTVS 3.341 CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)Cl
Canonical SMILES CACTVS 3.341 CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)Cl

IUPAC InChI

InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)

IUPAC InChI key

YQEYLCGMINXDBN-UHFFFAOYSA-N
A11

wwPDB Information

Atom count

37 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned