BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXR

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br N3 O S

InChI:

InChI=1S/C16H14BrN3OS/c17-12-3-1-2-10(8-12)6-7-19-15(21)11-4-5-13-14(9-11)22-16(18)20-13/h1-5,8-9H,6-7H2,(H2,18,20)(H,19,21)

InChIKey:

LCUDCULHJDOBCU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)CCNC(=O)c2ccc3c(c2)sc(n3)N
CACTVS 3.385	Nc1sc2cc(ccc2n1)C(=O)NCCc3cccc(Br)c3

Name:

2-azanyl-~{N}-[2-(3-bromophenyl)ethyl]-1,3-benzothiazole-6-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).