Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

21G : Summary

Code

21G

One-letter code

X

Molecule name

(2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

Synonyms

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
VX787
(2S,3S)-3-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,3S,4R)-3-{[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino}bicyclo[2.2.2]octane-2-carboxylic acid
OpenEye OEToolkits 1.9.2 (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

Formula

C20 H19 F2 N5 O2

Formal charge

0

Molecular weight

399.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C5C1CCC(CC1)C5Nc2nc(ncc2F)c4c3cc(F)cnc3nc4
SMILES CACTVS 3.385 OC(=O)[CH]1C2CCC(CC2)[CH]1Nc3nc(ncc3F)c4c[nH]c5ncc(F)cc45
SMILES OpenEye OEToolkits 1.9.2 c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)NC4C5CCC(C4C(=O)O)CC5)F)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F)c4c[nH]c5ncc(F)cc45
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)F

IUPAC InChI

InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9-,10+,15-,16-/m0/s1

IUPAC InChI key

JGPXDNKSIXAZEQ-UIHHKEIPSA-N
21G

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-03

Last modified at

2020-11-26

Status

Released

Obsoleted

Not Assigned