BioLiP

PDB

BioLiP

PDB CCD ID:

EGU

Number of entries in BioLiP:

Chemical formula:

C21 H16 Cl2 F N3 O4 S

InChI:

InChI=1S/C21H16Cl2FN3O4S/c1-26(16-7-14(22)15(24)6-13(16)20(29)30)19(28)17-18(23)32-21(25-17)27-8-10-3-4-12(31-2)5-11(10)9-27/h3-7H,8-9H2,1-2H3,(H,29,30)

InChIKey:

LTJYYDAAQPZAGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1cc(c(cc1C(=O)O)F)Cl)C(=O)c2c(sc(n2)N3Cc4ccc(cc4C3)OC)Cl
CACTVS 3.385	COc1ccc2CN(Cc2c1)c3sc(Cl)c(n3)C(=O)N(C)c4cc(Cl)c(F)cc4C(O)=O

Name:

4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic 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).