BioLiP

PDB

BioLiP

PDB CCD ID:

6I3

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4 O4 S

InChI:

InChI=1S/C20H22N4O4S/c1-24-15-8-6-5-7-14(15)22-20(24)29-12-17(25)23-21-11-13-9-10-16(26-2)19(28-4)18(13)27-3/h5-11H,12H2,1-4H3,(H,23,25)/b21-11+

InChIKey:

CKRLLWUTMXLHQI-SRZZPIQSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2ccccc2nc1SCC(=O)N/N=C/c3ccc(c(c3OC)OC)OC
CACTVS 3.385	COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
CACTVS 3.385	COc1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
OpenEye OEToolkits 2.0.7	Cn1c2ccccc2nc1SCC(=O)NN=Cc3ccc(c(c3OC)OC)OC

Name:

2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide

ZINC:

ZINC000001475011

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).