BioLiP

PDB

BioLiP

PDB CCD ID:

D89

Number of entries in BioLiP:

Chemical formula:

C22 H19 F2 N3 O4 S

InChI:

InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-6,8-11H,3,7,12H2,1-2H3

InChIKey:

HEFLLXAQDOXBPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c3cc(C)c4n3CC=NC4=O
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Cc1cc(c(nc1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C

Name:

6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one

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).