BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5W

Number of entries in BioLiP:

Chemical formula:

C15 H11 N O3 S

InChI:

InChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)/t13-/m0/s1

InChIKey:

RLULBIWQZOAADG-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(C(=O)O)N2C(=O)c3ccccc3S2
ACDLabs 14.52	O=C(O)C(N1Sc2ccccc2C1=O)c1ccccc1
CACTVS 3.385	OC(=O)[CH](N1Sc2ccccc2C1=O)c3ccccc3
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)[C@@H](C(=O)O)N2C(=O)c3ccccc3S2
CACTVS 3.385	OC(=O)[C@@H](N1Sc2ccccc2C1=O)c3ccccc3

Name:

(2S)-(3-oxo-1,2-benzothiazol-2(3H)-yl)(phenyl)acetic 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).