BioLiP

PDB

BioLiP

PDB CCD ID:

A1CL8

Number of entries in BioLiP:

Chemical formula:

C14 H13 N3 O3 S

InChI:

InChI=1S/C14H13N3O3S/c15-13(20)17-14-16-10-5-4-7(6-11(10)21-14)8-2-1-3-9(8)12(18)19/h4-6H,1-3H2,(H,18,19)(H3,15,16,17,20)

InChIKey:

NPDLKNFCGKDZPE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C3=C(CCC3)C(=O)O)sc(n2)NC(=O)N
CACTVS 3.385	NC(=O)Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O
ACDLabs 14.52	O=C(O)C=1CCCC=1c1ccc2nc(NC(N)=O)sc2c1

Name:

(2P)-2-(2-carbamamido-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-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).