BioLiP

PDB

BioLiP

PDB CCD ID:

KHA

Number of entries in BioLiP:

Chemical formula:

C16 H25 N2 O2

InChI:

InChI=1S/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1

InChIKey:

ICCNPEHLFRGOTO-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO
ACDLabs 10.04	O=C(NCCO)c1ccc(cc1)C[N+]2(CCCCC2)C

Name:

1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLPIPERIDINIUM

ZINC:

ZINC000006519740

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).