Chemical Components in the PDB

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3DK : Summary

Code

3DK

One-letter code

X

Molecule name

3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits 1.7.6 3-[1-[[2,5-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

Formula

C21 H16 F2 N6

Formal charge

0

Molecular weight

390.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(c(F)cc1)Cn2ncc(c2)c5c4cc(c3cn(nc3)C)cnc4nc5
SMILES CACTVS 3.370 Cn1cc(cn1)c2cnc3[nH]cc(c4cnn(Cc5cc(F)ccc5F)c4)c3c2
SMILES OpenEye OEToolkits 1.7.6 Cn1cc(cn1)c2cc3c(c[nH]c3nc2)c4cnn(c4)Cc5cc(ccc5F)F
Canonical SMILES CACTVS 3.370 Cn1cc(cn1)c2cnc3[nH]cc(c4cnn(Cc5cc(F)ccc5F)c4)c3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1cc(cn1)c2cc3c(c[nH]c3nc2)c4cnn(c4)Cc5cc(ccc5F)F

IUPAC InChI

InChI=1S/C21H16F2N6/c1-28-10-15(7-26-28)13-5-18-19(9-25-21(18)24-6-13)16-8-27-29(12-16)11-14-4-17(22)2-3-20(14)23/h2-10,12H,11H2,1H3,(H,24,25)

IUPAC InChI key

SDWMCZUOCJDBOJ-UHFFFAOYSA-N
3DK

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-28

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned