BioLiP

PDB

BioLiP

PDB CCD ID:

A1LVE

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O3

InChI:

InChI=1S/C12H22N2O3/c1-7(2)6-9-11(16)14-10(12(17)13-9)8(3)4-5-15/h7-10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)

InChIKey:

PBPDVGRYZDBSCX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[C@@H]1NC(=O)[C@@H](NC1=O)[C@@H](C)CCO
CACTVS 3.385	CC(C)C[CH]1NC(=O)[CH](NC1=O)[CH](C)CCO
OpenEye OEToolkits 2.0.7	CC(C)CC1C(=O)NC(C(=O)N1)C(C)CCO
OpenEye OEToolkits 2.0.7	C[C@@H](CCO)[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C

Name:

(3S,6S)-3-(2-methylpropyl)-6-[(2S)-4-oxidanylbutan-2-yl]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).