BioLiP

PDB

BioLiP

PDB CCD ID:

ITH

Number of entries in BioLiP:

Chemical formula:

C12 H20 N4 O4

InChI:

InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+2/t7-,8+

InChIKey:

OBYGAPWKTPDTAS-OCAPTIKFSA-P

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
OpenEye OEToolkits 2.0.7	CC(C(C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
OpenEye OEToolkits 2.0.7	C[C@H]([C@H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2
CACTVS 3.385	C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC(=O)C2

Name:

4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-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).