BioLiP

PDB

BioLiP

PDB CCD ID:

D7U

Number of entries in BioLiP:

Chemical formula:

C21 H17 F2 N3 O4 S

InChI:

InChI=1S/C21H17F2N3O4S/c1-12-7-17(26-6-5-24-20(27)19(12)26)15-8-13(11-31(2,28)29)10-25-21(15)30-18-4-3-14(22)9-16(18)23/h3-10H,11H2,1-2H3,(H,24,27)

InChIKey:

IBSPXLZTKJQZHV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(n2c1C(=O)NC=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C
CACTVS 3.385	Cc1cc(n2C=CNC(=O)c12)c3cc(C[S](C)(=O)=O)cnc3Oc4ccc(F)cc4F

Name:

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

ChEMBL:

CHEMBL4543167

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).