Chemical Components in the PDB

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PF4 : Summary

Code

PF4

One-letter code

X

Molecule name

4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

Systematic names

ProgramVersionName
ACDLabs 10.04 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
OpenEye OEToolkits 1.5.0 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

Formula

C21 H18 N2 O2 S

Formal charge

0

Molecular weight

362.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(c(c1ccc(OC)cc1)nc2c3sccc3)c4ccc(OC)cc4
SMILES CACTVS 3.341 COc1ccc(cc1)c2[nH]c(nc2c3ccc(OC)cc3)c4sccc4
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)c2c(nc([nH]2)c3cccs3)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)c2[nH]c(nc2c3ccc(OC)cc3)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)c2c(nc([nH]2)c3cccs3)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)

IUPAC InChI key

XBMULXNXJLWLLD-UHFFFAOYSA-N
PF4

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned