BioLiP

PDB

BioLiP

PDB CCD ID:

4XB

Number of entries in BioLiP:

Chemical formula:

C23 H25 N O5

InChI:

InChI=1S/C23H25NO5/c1-15-21-19(28-17-9-11-24-12-10-17)7-4-8-20(21)29-22(15)23(25)27-14-16-5-3-6-18(13-16)26-2/h3-8,13,17,24H,9-12,14H2,1-2H3

InChIKey:

MODWRRKHFAUNLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
ACDLabs 12.01	O=C(OCc1cccc(OC)c1)c4oc3cccc(OC2CCNCC2)c3c4C
OpenEye OEToolkits 1.9.2	Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)OCc4cccc(c4)OC

Name:

3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate

ChEMBL:

CHEMBL2171216

ZINC:

ZINC000095555883

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).