BioLiP

PDB

BioLiP

PDB CCD ID:

5UQ

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O5

InChI:

InChI=1S/C12H22N2O5/c1-7(3-4-15)9-11(18)13-8(10(17)14-9)5-12(2,19)6-16/h7-9,15-16,19H,3-6H2,1-2H3,(H,13,18)(H,14,17)/t7-,8-,9-,12+/m0/s1

InChIKey:

YLDBCWRFRZSTCF-PHGLEFOZSA-N

SMILES:

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

Name:

(3S,6S)-3-((R)-2,3-dihydroxy-2-methylpropyl)-6-((S)-4-hydroxybutan-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).