Chemical Components in the PDB

pdbe.org/chem
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VJK : Summary

Code

VJK

One-letter code

X

Molecule name

(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide

Synonyms

Decernotinib, Adelatinib, VX-509

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide
OpenEye OEToolkits 1.9.2 (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide

Formula

C18 H19 F3 N6 O

Formal charge

0

Molecular weight

392.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F)(F)F)=O)C
SMILES CACTVS 3.385 CC[C](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F
SMILES OpenEye OEToolkits 1.9.2 CCC(C)(C(=O)NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3
Canonical SMILES CACTVS 3.385 CC[C@@](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@](C)(C(=O)NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3

IUPAC InChI

InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1

IUPAC InChI key

ASUGUQWIHMTFJL-QGZVFWFLSA-N
VJK

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-20

Last modified at

2015-08-07

Status

Released

Obsoleted

Not Assigned