BioLiP

PDB

BioLiP

PDB CCD ID:

A95

Number of entries in BioLiP:

Chemical formula:

C25 H26 N2 O5

InChI:

InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)

InChIKey:

ZJZWZIXSGNFWQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4ccco4
CACTVS 3.385	COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3

Name:

N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)furan-2-carboxamide;
JW55 Inhibitor

ChEMBL:

CHEMBL3753077

ZINC:

ZINC000009458454

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).