Chemical Components in the PDB

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2JZ : Summary

Code

2JZ

One-letter code

X

Molecule name

N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
OpenEye OEToolkits 1.5.0 N2-(3,4-dimethoxyphenyl)-N6-[2-(2-fluorophenyl)ethyl]-N4-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine

Formula

C28 H26 F N7 O2

Formal charge

0

Molecular weight

511.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1CCNc2nc(nc(n2)Nc3ccc(OC)c(OC)c3)Nc5cc4cccnc4cc5
SMILES CACTVS 3.341 COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NCCc5ccccc5F
Canonical SMILES CACTVS 3.341 COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NCCc5ccccc5F

IUPAC InChI

InChI=1S/C28H26FN7O2/c1-37-24-12-10-21(17-25(24)38-2)33-28-35-26(31-15-13-18-6-3-4-8-22(18)29)34-27(36-28)32-20-9-11-23-19(16-20)7-5-14-30-23/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)

IUPAC InChI key

FLCQZZIDGSESAD-UHFFFAOYSA-N
2JZ

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned