BioLiP

PDB

BioLiP

PDB CCD ID:

A1CUU

Number of entries in BioLiP:

Chemical formula:

C7 H12 N2 O

InChI:

InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)

InChIKey:

VDNOHRWEOSDGQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(C)(C)C=1CC(=O)NN=1
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CC(C)(C)C1=NNC(=O)C1

Name:

5-tert-butyl-2,4-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).