BioLiP

PDB

BioLiP

PDB CCD ID:

A1CUV

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O

InChI:

InChI=1S/C9H14N2O/c1-3-5-7-8(6-4-2)10-11-9(7)12/h3,7H,1,4-6H2,2H3,(H,11,12)/t7-/m0/s1

InChIKey:

PWSMRCNUCWFXAH-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC1=NNC(=O)[CH]1CC=C
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CCCC1=NNC(=O)[C@H]1CC=C
ACDLabs 14.52 OpenEye OEToolkits 3.1.0.0	CCCC1=NNC(=O)C1CC=C

Name:

(4S)-4-(prop-2-en-1-yl)-5-propyl-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).