BioLiP

PDB

BioLiP

PDB CCD ID:

7QX

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O4

InChI:

InChI=1S/C12H22N2O4/c1-4-7(2)9-11(17)13-8(10(16)14-9)5-12(3,18)6-15/h7-9,15,18H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t7-,8-,9-,12+/m0/s1

InChIKey:

KJJLKZILTAEYLN-PHGLEFOZSA-N

SMILES:

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

Name:

(3S,6S)-3-[(2S)-butan-2-yl]-6-[(2R)-2-methyl-2,3-bis(oxidanyl)propyl]piperazine-2,5-dion

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).