BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJN

Number of entries in BioLiP:

Chemical formula:

C27 H46 N3 O4

InChI:

InChI=1S/C27H46N3O4/c1-24-28(2)22-23-29(24)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-27(33)34-30-25(31)19-20-26(30)32/h22-23H,3-21H2,1-2H3/q+1

InChIKey:

AFNGCQCZVRYKKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1n(cc[n+]1CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)C
CACTVS 3.385	Cn1cc[n+](CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)c1C

Name:

[2,6-bis(oxidanylidene)piperidin-1-yl] 18-(2,3-dimethylimidazol-1-ium-1-yl)octadecanoate

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).