BioLiP

PDB

BioLiP

PDB CCD ID:

A1LVG

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O4

InChI:

InChI=1S/C12H22N2O4/c1-7(4-5-15)9-11(17)13-8(10(16)14-9)6-12(2,3)18/h7-9,15,18H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t7-,8+,9?/m1/s1

InChIKey:

BJPOUTJDLWKJCE-WGTSGOJVSA-N

SMILES:

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

Name:

(3~{S},6~{S})-3-(2-methyl-2-oxidanyl-propyl)-6-[(2~{S})-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).