BioLiP

PDB

BioLiP

PDB CCD ID:

A1CEQ

Number of entries in BioLiP:

Chemical formula:

C28 H24 F2 N4 O4 S

InChI:

InChI=1S/C28H24F2N4O4S/c1-37-23-16-31-22(25(29)30)15-21(23)20-14-18(8-9-28(36)10-12-38-13-11-28)4-6-19(20)26(35)32-27-34-33-24(39-27)7-5-17-2-3-17/h4,6,14-17,25,36H,2-3,10-13H2,1H3,(H,32,34,35)

InChIKey:

FAOXGYBYXKFHBO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cnc(cc1c2cc(ccc2C(=O)Nc3nnc(s3)C#CC4CC4)C#CC5(CCOCC5)O)C(F)F
ACDLabs 14.52	O=C(Nc1nnc(C#CC2CC2)s1)c1ccc(C#CC2(O)CCOCC2)cc1c1cc(ncc1OC)C(F)F
CACTVS 3.385	COc1cnc(cc1c2cc(ccc2C(=O)Nc3sc(nn3)C#CC4CC4)C#CC5(O)CCOCC5)C(F)F

Name:

(2P)-N-[5-(cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-4-[(4-hydroxyoxan-4-yl)ethynyl]benzamide

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).