Chemical Components in the PDB

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CL6 : Summary

Code

CL6

One-letter code

X

Molecule name

1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE

Synonyms

CLOTRIMAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole
OpenEye OEToolkits 1.5.0 1-[(2-chlorophenyl)-diphenyl-methyl]imidazole

Formula

C22 H17 Cl N2

Formal charge

0

Molecular weight

344.837 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
SMILES CACTVS 3.341 Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
Canonical SMILES CACTVS 3.341 Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4

IUPAC InChI

InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

IUPAC InChI key

VNFPBHJOKIVQEB-UHFFFAOYSA-N
CL6

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned