BioLiP

PDB

BioLiP

PDB CCD ID:

WDX

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O2

InChI:

InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3

InChIKey:

HBSLSZOJAXYBQI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3
CACTVS 3.385	Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3
OpenEye OEToolkits 1.9.2	Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO

Name:

[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone

ChEMBL:

CHEMBL2413863

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).