BioLiP

PDB

BioLiP

PDB CCD ID:

VXI

Number of entries in BioLiP:

Chemical formula:

C28 H38 N2 O5

InChI:

InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3/t21-/m0/s1

InChIKey:

OBUFMJDDZTXJPY-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CCN2CCC[CH](C2)CN3CCc4cc(OC)c(OC)cc4CC3=O)cc1OC
CACTVS 3.385	COc1ccc(CCN2CCC[C@@H](C2)CN3CCc4cc(OC)c(OC)cc4CC3=O)cc1OC
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CCN2CCCC(C2)CN3CCc4cc(c(cc4CC3=O)OC)OC
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CCN2CCC[C@@H](C2)CN3CCc4cc(c(cc4CC3=O)OC)OC

Name:

3-[[(3~{S})-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1~{H}-3-benzazepin-4-one;
Cilobradine

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).