BioLiP

PDB

BioLiP

PDB CCD ID:

NWA

Number of entries in BioLiP:

Chemical formula:

C8 H20 N O2

InChI:

InChI=1S/C8H20NO2/c1-8(10,11)6-5-7-9(2,3)4/h10-11H,5-7H2,1-4H3/q+1

InChIKey:

WEYSSHXEYINXQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(CCC[N+](C)(C)C)(O)O
CACTVS 3.341	CC(O)(O)CCC[N+](C)(C)C
ACDLabs 10.04	OC(O)(C)CCC[N+](C)(C)C

Name:

4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM

ZINC:

ZINC000038191892

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).