BioLiP

PDB

BioLiP

PDB CCD ID:

QNS

Number of entries in BioLiP:

Chemical formula:

C25 H25 Cl N2 O5

InChI:

InChI=1S/C25H25ClN2O5/c1-31-19-7-4-17(5-8-19)25(10-13-32-14-11-25)16-27-23(29)20-9-6-18(15-21(20)26)28-24(30)22-3-2-12-33-22/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,27,29)(H,28,30)

InChIKey:

PFKDFLVWKSDYJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl)NC(=O)c4ccco4
CACTVS 3.385	COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3Cl

Name:

N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide

ChEMBL:

CHEMBL3752386

ZINC:

ZINC000144381548

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).