BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMC

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O2 S

InChI:

InChI=1S/C14H14N2O2S/c1-15-14-16-11-6-5-8(7-12(11)19-14)9-3-2-4-10(9)13(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)

InChIKey:

IZNNHGCHYVDFHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O
ACDLabs 14.52	O=C(O)C=1CCCC=1c1ccc2nc(NC)sc2c1
OpenEye OEToolkits 3.1.0.0	CNc1nc2ccc(cc2s1)C3=C(CCC3)C(=O)O

Name:

(2P)-2-[2-(methylamino)-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).