BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXP

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O6 S

InChI:

InChI=1S/C16H13NO6S/c1-22-12-4-8-14(6-11(12)20)24-16(17-8)15(21)7-3-10(19)13(23-2)5-9(7)18/h3-6,18-20H,1-2H3

InChIKey:

GRVVGHXFALPCPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cc2c(cc1O)sc(n2)C(=O)c3cc(c(cc3O)OC)O
CACTVS 3.385	COc1cc(O)c(cc1O)C(=O)c2sc3cc(O)c(OC)cc3n2
ACDLabs 14.52	Oc1cc(c(O)cc1OC)C(=O)c1nc2cc(OC)c(O)cc2s1

Name:

(2,5-dihydroxy-4-methoxyphenyl)(6-hydroxy-5-methoxy-1,3-benzothiazol-2-yl)methanone

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).