BioLiP

PDB

BioLiP

PDB CCD ID:

NM3

Number of entries in BioLiP:

Chemical formula:

C8 H18 N O2

InChI:

InChI=1S/C8H17NO2/c1-4-9(2,3)7-5-6-8(10)11/h4-7H2,1-3H3/p+1

InChIKey:

ISMYCKWHOZKHNJ-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCC[N+](C)(C)CC
CACTVS 3.385	CC[N+](C)(C)CCCC(O)=O
OpenEye OEToolkits 1.7.6	CC[N+](C)(C)CCCC(=O)O

Name:

ethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium

ZINC:

ZINC000068268119

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).