BioLiP

PDB

BioLiP

PDB CCD ID:

8KI

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O6

InChI:

InChI=1S/C12H20N2O6/c1-6-3-4-20-12(9(17)11(2,19)5-15)10(18)13-7(6)8(16)14-12/h6-7,9,15,17,19H,3-5H2,1-2H3,(H,13,18)(H,14,16)/t6-,7-,9-,11-,12-/m0/s1

InChIKey:

BXNDMHSEWSMSNI-USYUNJQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCOC2(C(=O)NC1C(=O)N2)C(C(C)(CO)O)O
CACTVS 3.385	C[CH]1CCO[C]2(NC(=O)[CH]1NC2=O)[CH](O)[C](C)(O)CO
OpenEye OEToolkits 2.0.7	C[C@H]1CCO[C@]2(C(=O)N[C@@H]1C(=O)N2)[C@H]([C@](C)(CO)O)O
CACTVS 3.385	C[C@H]1CCO[C@@]2(NC(=O)[C@H]1NC2=O)[C@@H](O)[C@@](C)(O)CO

Name:

(1S,5S,6S)-5-methyl-1-[(1S,2S)-2-methyl-1,2,3-tris(oxidanyl)propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-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).