BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJZ

Number of entries in BioLiP:

Chemical formula:

C6 H10 N2 O2

InChI:

InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10)

InChIKey:

DJBJHPDVWKRAJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(CCO)C(=O)NN1
ACDLabs 12.01	OCCC=1C(=O)NNC=1C
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)NN1)CCO

Name:

4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one

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).