BioLiP

PDB

BioLiP

PDB CCD ID:

I0V

Number of entries in BioLiP:

Chemical formula:

C30 H38 N2 O2

InChI:

InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1

InChIKey:

SIFNOOUKXBRGGB-AREMUKBSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[CH]3CCc4cc(O)ccc4C3)cc1
OpenEye OEToolkits 2.0.7	CCNCCc1ccc(cc1)CN(CC)c2cc(ccc2[C@@H]3CCc4cc(ccc4C3)O)OC
CACTVS 3.385	CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]3CCc4cc(O)ccc4C3)cc1
OpenEye OEToolkits 2.0.7	CCNCCc1ccc(cc1)CN(CC)c2cc(ccc2C3CCc4cc(ccc4C3)O)OC
ACDLabs 12.01	CCNCCc1ccc(cc1)CN(CC)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1

Name:

(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol

ChEMBL:

CHEMBL4297509

DrugBank:

DB06374

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).