BioLiP

PDB

BioLiP

PDB CCD ID:

ESJ

Number of entries in BioLiP:

Chemical formula:

C11 H8 N2 O3 S2

InChI:

InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1

InChIKey:

BJGNCJDXODQBOB-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O
ACDLabs 12.01	O=C(O)C1N=C(SC1)c2sc3cc(O)ccc3n2
CACTVS 3.385	OC(=O)[C@H]1CSC(=N1)c2sc3cc(O)ccc3n2
OpenEye OEToolkits 1.7.6	c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)O
CACTVS 3.385	OC(=O)[CH]1CSC(=N1)c2sc3cc(O)ccc3n2

Name:

(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;
D-LUCIFERIN

ChEMBL:

CHEMBL443738

ZINC:

ZINC000002584195

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).