BioLiP

PDB

BioLiP

PDB CCD ID:

X78

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O3 S

InChI:

InChI=1S/C21H19N3O3S/c1-10(2)12-6-4-7-13-16(18(20(26)27)24-17(12)13)14-8-5-9-15-19(14)28-21(23-15)22-11(3)25/h4-10,24H,1-3H3,(H,26,27)(H,22,23,25)

InChIKey:

HEFVFNSNKMPULT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cccc2c1[nH]c(c2c3cccc4c3sc(n4)NC(=O)C)C(=O)O
CACTVS 3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3cccc4nc(NC(C)=O)sc34

Name:

3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic 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).