BioLiP

PDB

BioLiP

PDB CCD ID:

YBN

Number of entries in BioLiP:

Chemical formula:

C22 H23 N O4 S

InChI:

InChI=1S/C22H23NO4S/c1-25-17-6-4-5-15(13-17)14-26-22(24)21-20(27-16-9-11-23-12-10-16)18-7-2-3-8-19(18)28-21/h2-8,13,16,23H,9-12,14H2,1H3

InChIKey:

GEVWCNOQZDSSIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c1
ACDLabs 12.01	O=C(OCc1cccc(OC)c1)c4sc2ccccc2c4OC3CCNCC3
OpenEye OEToolkits 1.7.6	COc1cccc(c1)COC(=O)c2c(c3ccccc3s2)OC4CCNCC4

Name:

3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate

ChEMBL:

CHEMBL2312449

ZINC:

ZINC000095594473

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).