BioLiP

PDB

BioLiP

PDB CCD ID:

90C

Number of entries in BioLiP:

Chemical formula:

C30 H36 N2 O2

InChI:

InChI=1S/C30H36N2O2/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3/b30-29+

InChIKey:

RUUIHSHMHGOGMZ-QVIHXGFCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4ccc(cc4)O
CACTVS 3.385	CC(C)N1CCN(CC1)c2ccc(cc2)C(c3ccc(O)cc3)=C(CCCO)c4ccccc4
CACTVS 3.385	CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3ccc(O)cc3)=C(/CCCO)c4ccccc4

Name:

4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

ChEMBL:

CHEMBL4597043

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).