Chemical Components in the PDB

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GVP : Summary

Code

GVP

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H20 Cl N3

Formal charge

0

Molecular weight

337.846 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)C4(c3ccc(c2cnnc2)cc3)CCNCC4
SMILES CACTVS 3.341 Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c[nH]nc2)C3(CCNCC3)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c[nH]nc2)C3(CCNCC3)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)

IUPAC InChI key

LZMOSYUFVYJEPY-UHFFFAOYSA-N
GVP

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned