Chemical Components in the PDB

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K11 : Summary

Code

K11

One-letter code

X

Molecule name

N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
OpenEye OEToolkits 1.5.0 N-[4-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxynaphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

Formula

C28 H20 F3 N7 O

Formal charge

0

Molecular weight

527.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c6cc1c(nc(n1)Nc5c2ccccc2c(Oc4ncccc4c3nc(ncc3)NC)cc5)cc6
SMILES CACTVS 3.341 CNc1nccc(n1)c2cccnc2Oc3ccc(Nc4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36
SMILES OpenEye OEToolkits 1.5.0 CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5[nH]c6cc(ccc6n5)C(F)(F)F
Canonical SMILES CACTVS 3.341 CNc1nccc(n1)c2cccnc2Oc3ccc(Nc4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36
Canonical SMILES OpenEye OEToolkits 1.5.0 CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5[nH]c6cc(ccc6n5)C(F)(F)F

IUPAC InChI

InChI=1S/C28H20F3N7O/c1-32-26-34-14-12-21(35-26)19-7-4-13-33-25(19)39-24-11-10-20(17-5-2-3-6-18(17)24)36-27-37-22-9-8-16(28(29,30)31)15-23(22)38-27/h2-15H,1H3,(H,32,34,35)(H2,36,37,38)

IUPAC InChI key

VIHXUAKPZPXVSW-UHFFFAOYSA-N
K11

wwPDB Information

Atom count

59 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned