BioLiP

PDB

BioLiP

PDB CCD ID:

5WI

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O4

InChI:

InChI=1S/C12H20N2O4/c1-4-7(2)9-11(17)13-8(10(16)14-9)5-12(3,18)6-15/h5,7,9,15,18H,4,6H2,1-3H3,(H,13,17)(H,14,16)/b8-5-/t7-,9-,12+/m0/s1

InChIKey:

KGPSCQPJVWXIGR-PMSMWWAASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)[CH]1NC(=O)C(NC1=O)=C[C](C)(O)CO
CACTVS 3.385	CC[C@H](C)[C@@H]1NC(=O)/C(NC1=O)=C/[C@@](C)(O)CO
OpenEye OEToolkits 2.0.7	CCC(C)C1C(=O)NC(=CC(C)(CO)O)C(=O)N1
OpenEye OEToolkits 2.0.7	CC[C@H](C)[C@H]1C(=O)N/C(=C\[C@](C)(CO)O)/C(=O)N1

Name:

(3S,6Z)-3-[(2S)-butan-2-yl]-6-[(2R)-2-methyl-2,3-bis(oxidanyl)propylidene]piperazine-2,5-dione

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).