Chemical Components in the PDB

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2F4 : Summary

Code

2F4

One-letter code

X

Molecule name

2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine
OpenEye OEToolkits 1.7.6 6,7-bis(fluoranyl)-N-[4-[3-[2-(methylamino)pyridin-4-yl]pyridin-2-yl]oxyphenyl]-1H-benzimidazol-2-amine

Formula

C24 H18 F2 N6 O

Formal charge

0

Molecular weight

444.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4ccc5nc(Nc3ccc(Oc2ncccc2c1ccnc(NC)c1)cc3)nc5c4F
SMILES CACTVS 3.385 CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
SMILES OpenEye OEToolkits 1.7.6 CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F
Canonical SMILES CACTVS 3.385 CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F

IUPAC InChI

InChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32)

IUPAC InChI key

WUBLYECGKVDFTH-UHFFFAOYSA-N
2F4

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-07

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned