BioLiP

PDB

BioLiP

PDB CCD ID:

36S

Number of entries in BioLiP:

Chemical formula:

C23 H28 Cl N3 O

InChI:

InChI=1S/C23H28ClN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3

InChIKey:

SEJLXUYMIRXRMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)Cl
ACDLabs 12.01	Clc3c(c1ccccc1OC)nc2ccc(cc23)C4CCN(CCNC)CC4
CACTVS 3.385	CNCCN1CCC(CC1)c2ccc3[nH]c(c(Cl)c3c2)c4ccccc4OC

Name:

2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine

ChEMBL:

CHEMBL3781143

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).