BioLiP

PDB

BioLiP

PDB CCD ID:

DL9

Number of entries in BioLiP:

Chemical formula:

C31 H35 N O2

InChI:

InChI=1S/C31H35NO2/c33-22-4-7-30(25-5-2-1-3-6-25)31(27-12-16-29(34)17-13-27)26-10-8-23(9-11-26)24-18-20-32(21-19-24)28-14-15-28/h1-3,5-6,8-13,16-17,24,28,33-34H,4,7,14-15,18-22H2/b31-30+

InChIKey:

QLPDYHPRQYYVTE-NVQSTNCTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(cc3)C4CCN(CC4)C5CC5
CACTVS 3.385	OCCCC(/c1ccccc1)=C(\c2ccc(O)cc2)c3ccc(cc3)C4CCN(CC4)C5CC5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=C(c2ccc(cc2)C3CCN(CC3)C4CC4)c5ccc(cc5)O)CCCO
OpenEye OEToolkits 2.0.7	c1ccc(cc1)/C(=C(\c2ccc(cc2)C3CCN(CC3)C4CC4)/c5ccc(cc5)O)/CCCO

Name:

(E)-4-(1-(4-(1-cyclopropylpiperidin-4-yl)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol

ChEMBL:

CHEMBL4803131

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).