BioLiP

PDB

BioLiP

PDB CCD ID:

JPQ

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O3

InChI:

InChI=1S/C9H12N2O3/c1-5(2)3-7(12)10-6-4-8(13)11-9(6)14/h3,6H,4H2,1-2H3,(H,10,12)(H,11,13,14)/t6-/m0/s1

InChIKey:

RSHQAELIOFFTCL-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=CC(=O)N[C@H]1CC(=O)NC1=O)C
OpenEye OEToolkits 2.0.7	CC(=CC(=O)NC1CC(=O)NC1=O)C
CACTVS 3.385	CC(C)=CC(=O)N[CH]1CC(=O)NC1=O
CACTVS 3.385	CC(C)=CC(=O)N[C@H]1CC(=O)NC1=O

Name:

~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide

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).