BioLiP

PDB

BioLiP

PDB CCD ID:

PKP

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl N O3 S

InChI:

InChI=1S/C21H18ClNO3S/c1-21(2)10-16(24)19(17(25)11-21)12-3-6-14(7-4-12)26-20-23-15-8-5-13(22)9-18(15)27-20/h3-9,24H,10-11H2,1-2H3

InChIKey:

POUJNUFBEAPAJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1C(C)(C)CC(=C(C1=O)c2ccc(cc2)Oc3nc4c(s3)cc(cc4)Cl)O
OpenEye OEToolkits 2.0.7	CC1(CC(=C(C(=O)C1)c2ccc(cc2)Oc3nc4ccc(cc4s3)Cl)O)C
CACTVS 3.385	CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O

Name:

4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-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).