BioLiP

PDB

BioLiP

PDB CCD ID:

E20

Number of entries in BioLiP:

Chemical formula:

C24 H29 N O3

InChI:

InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1

InChIKey:

ADEBPBSSDYVVLD-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4ccccc4
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccccc4
ACDLabs 10.04	O=C2c1cc(OC)c(OC)cc1CC2CC4CCN(Cc3ccccc3)CC4
CACTVS 3.341	COc1cc2C[CH](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
CACTVS 3.341	COc1cc2C[C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC

Name:

1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE;
E2020

ChEMBL:

CHEMBL107316

DrugBank:

DB07701

ZINC:

ZINC000000897251

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).