BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMD

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O2 S

InChI:

InChI=1S/C15H16N2O2S/c1-2-16-15-17-12-7-6-9(8-13(12)20-15)10-4-3-5-11(10)14(18)19/h6-8H,2-5H2,1H3,(H,16,17)(H,18,19)

InChIKey:

AHTJPSMHHPKLRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)C=1CCCC=1c1ccc2nc(NCC)sc2c1
CACTVS 3.385	CCNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O
OpenEye OEToolkits 3.1.0.0	CCNc1nc2ccc(cc2s1)C3=C(CCC3)C(=O)O

Name:

(2P)-2-[2-(ethylamino)-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).