BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLW

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O2 S

InChI:

InChI=1S/C13H13NO2S/c15-13(16)10-3-1-2-9(10)8-4-5-11-12(6-8)17-7-14-11/h4-7,9-10H,1-3H2,(H,15,16)/t9-,10+/m0/s1

InChIKey:

UQINUOHQWWOSCD-VHSXEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1[C@@H]3CCC[C@H]3C(=O)O)scn2
CACTVS 3.385	OC(=O)[C@@H]1CCC[C@H]1c2ccc3ncsc3c2
ACDLabs 14.52	O=C(O)C1CCCC1c1ccc2ncsc2c1
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C3CCCC3C(=O)O)scn2
CACTVS 3.385	OC(=O)[CH]1CCC[CH]1c2ccc3ncsc3c2

Name:

(1R,2R)-2-(1,3-benzothiazol-6-yl)cyclopentane-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).