BioLiP

PDB

BioLiP

PDB CCD ID:

XCJ

Number of entries in BioLiP:

Chemical formula:

C17 H14 N4 O3 S3

InChI:

InChI=1S/C17H14N4O3S3/c1-27(23,24)12-4-5-13-14(9-12)26-16(19-13)20-15(22)8-11-10-25-17(18-11)21-6-2-3-7-21/h2-7,9-10H,8H2,1H3,(H,19,20,22)

InChIKey:

KRKFVNMZGZWPHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)Cc3csc(n3)n4cccc4
ACDLabs 12.01	CS(c1ccc2c(c1)sc(n2)NC(Cc3csc(n3)n4cccc4)=O)(=O)=O
CACTVS 3.385	C[S](=O)(=O)c1ccc2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1

Name:

N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide

ZINC:

ZINC000036708379

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).