BioLiP

PDB

BioLiP

PDB CCD ID:

JY3

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O S2

InChI:

InChI=1S/C18H18N4OS2/c1-10(2)23-15-6-12(19-7-11(15)3)8-24-18-21-13-4-5-14-17(16(13)22-18)25-9-20-14/h4-7,9-10H,8H2,1-3H3,(H,21,22)

InChIKey:

RSRICYKFVYNWJI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)Oc1cc(ncc1C)CSc1nc2ccc3ncsc3c2[NH]1
CACTVS 3.385	CC(C)Oc1cc(CSc2[nH]c3c(ccc4ncsc34)n2)ncc1C
OpenEye OEToolkits 2.0.7	Cc1cnc(cc1OC(C)C)CSc2[nH]c3c(n2)ccc4c3scn4

Name:

7-[({5-methyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methyl)sulfanyl]-8H-imidazo[4,5-g][1,3]benzothiazole

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).