BioLiP

PDB

BioLiP

PDB CCD ID:

A1EF1

Number of entries in BioLiP:

Chemical formula:

C24 H32 N2 O4

InChI:

InChI=1S/C24H32N2O4/c1-26(2)24(12-8-9-13-24)17-25-23(27)19-14-20(28-3)22(21(15-19)29-4)30-16-18-10-6-5-7-11-18/h5-7,10-11,14-15H,8-9,12-13,16-17H2,1-4H3,(H,25,27)

InChIKey:

ZCYOBMASPXQBSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C1(CCCC1)CNC(=O)c2cc(c(c(c2)OC)OCc3ccccc3)OC
CACTVS 3.385	COc1cc(cc(OC)c1OCc2ccccc2)C(=O)NCC3(CCCC3)N(C)C

Name:

~{N}-[[1-(dimethylamino)cyclopentyl]methyl]-3,5-dimethoxy-4-phenylmethoxy-benzamide

ChEMBL:

CHEMBL88588

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).