BioLiP

PDB

BioLiP

PDB CCD ID:

GEP

Number of entries in BioLiP:

Chemical formula:

C19 H29 N2 O3

InChI:

InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1

InChIKey:

OKJUVEGXNINONS-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N+]1(CCCCC1)CCc2ccc(cc2)NC(=O)CCCC(=O)O
CACTVS 3.341	C[N+]1(CCCCC1)CCc2ccc(NC(=O)CCCC(O)=O)cc2
ACDLabs 10.04	O=C(O)CCCC(=O)Nc1ccc(cc1)CC[N+]2(CCCCC2)C

Name:

N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION

ZINC:

ZINC000006519735

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).