Chemical Components in the PDB

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L02 : Summary

Code

L02

One-letter code

X

Molecule name

4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
OpenEye OEToolkits 1.5.0 4-[5-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidine

Formula

C14 H16 Cl N3

Formal charge

0

Molecular weight

261.75 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)c2nnc(c2)C3CCNCC3
SMILES CACTVS 3.341 Clc1ccc(cc1)c2cc([nH]n2)C3CCNCC3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(cc1)c2cc([nH]n2)C3CCNCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl

IUPAC InChI

InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)

IUPAC InChI key

GELALLNTKKLQLM-UHFFFAOYSA-N
L02

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned