Chemical Components in the PDB

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ZS4 : Summary

Code

ZS4

One-letter code

X

Molecule name

2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
OpenEye OEToolkits 1.6.1 2-(difluoromethyl)-1-[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]benzimidazole

Formula

C19 H21 F2 N7 O2

Formal charge

0

Molecular weight

417.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5
SMILES CACTVS 3.352 FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5
SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F
Canonical SMILES CACTVS 3.352 FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F

IUPAC InChI

InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2

IUPAC InChI key

HGVNLRPZOWWDKD-UHFFFAOYSA-N
ZS4

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned