BioLiP

PDB

BioLiP

PDB CCD ID:

QMK

Number of entries in BioLiP:

Chemical formula:

C11 H19 N4 O8 P

InChI:

InChI=1S/C11H19N4O8P/c1-6(16)12-3-2-7-4-15(14-13-7)11-10(18)9(17)8(23-11)5-22-24(19,20)21/h4,8-11,17-18H,2-3,5H2,1H3,(H,12,16)(H2,19,20,21)/t8-,9-,10-,11-/m1/s1

InChIKey:

KBIJUYSCKWPFAX-GWOFURMSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NCCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7	CC(=O)NCCc1cn(nn1)C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7	CC(=O)NCCc1cn(nn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.385	CC(=O)NCCc1cn(nn1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O

Name:

~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1,2,3-triazol-4-yl]ethyl]ethanamide

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).