BioLiP

PDB

BioLiP

PDB CCD ID:

SVD

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O2

InChI:

InChI=1S/C8H16N2O2/c1-8(2,3)6-5-7(11)9(4)10(6)12/h6,12H,5H2,1-4H3/t6-/m1/s1

InChIKey:

WSOJYUWEGFKKBH-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)[C@H]1CC(=O)N(N1O)C
OpenEye OEToolkits 2.0.6	CC(C)(C)C1CC(=O)N(N1O)C
CACTVS 3.385	CN1N(O)[C@H](CC1=O)C(C)(C)C
CACTVS 3.385	CN1N(O)[CH](CC1=O)C(C)(C)C

Name:

(5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-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).