BioLiP

PDB

BioLiP

PDB CCD ID:

GQB

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O S

InChI:

InChI=1S/C17H16N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-8,20-21,23H,9,18H2,(H,19,22)

InChIKey:

GAUGHKFDIIXTPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cc([nH]2)C(=O)NCc3ccc4c(c3)S=C(N4)N
CACTVS 3.385	NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1

Name:

~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide

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).