BioLiP

PDB

BioLiP

PDB CCD ID:

9AK

Number of entries in BioLiP:

Chemical formula:

C6 H16 N2 O

InChI:

InChI=1S/C6H16N2O/c1-6(2,7)5-8-3-4-9/h8-9H,3-5,7H2,1-2H3

InChIKey:

OEDKOOAJXTXCQZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(N)CNCCO
OpenEye OEToolkits 2.0.6	CC(C)(CNCCO)N

Name:

N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine

ZINC:

ZINC000019366922

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).