BioLiP

PDB

BioLiP

PDB CCD ID:

C6H

Number of entries in BioLiP:

Chemical formula:

C24 H33 Cl N2 O2

InChI:

InChI=1S/C24H33ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h9,12,15,17-18,26H,2-8,10-11,13-14,16H2,1H3

InChIKey:

DUUYHLUSDHATNS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)CC4CCCCC4
OpenEye OEToolkits 2.0.6	COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)CC4CCCCC4)Cl

Name:

1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one;
MR28926

ChEMBL:

CHEMBL4537101

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).