BioLiP

PDB

BioLiP

PDB CCD ID:

21G

Number of entries in BioLiP:

Chemical formula:

C20 H19 F2 N5 O2

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

InChIKey:

JGPXDNKSIXAZEQ-UIHHKEIPSA-N

SMILES:

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

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;
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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).