BioLiP

PDB

BioLiP

PDB CCD ID:

9YH

Number of entries in BioLiP:

Chemical formula:

C22 H28 N2 O6 S

InChI:

InChI=1S/C22H28N2O6S/c1-30-18-8-5-7-17(22(18)29)13-24(15-21(27)28)11-10-23(14-20(25)26)12-16-6-3-4-9-19(16)31-2/h3-9,29H,10-15H2,1-2H3,(H,25,26)(H,27,28)

InChIKey:

WFZIZUYYKZMMKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)CC(=O)O
CACTVS 3.385	COc1cccc(CN(CCN(CC(O)=O)Cc2ccccc2SC)CC(O)=O)c1O

Name:

2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic 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).