BioLiP

PDB

BioLiP

PDB CCD ID:

JSK

Number of entries in BioLiP:

Chemical formula:

C17 H25 N7 O4

InChI:

InChI=1S/C17H25N7O4/c18-22-20-5-6-27-7-8-28-13-3-1-12(2-4-13)14-10-24(23-21-14)11-15-17(26)16(25)9-19-15/h1-4,10,15-17,19,25-26H,5-9,11H2,(H2,18,20)/t15-,16+,17-/m0/s1

InChIKey:

WVTAXSQMBJVQAL-BBWFWOEESA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[CH]1O
CACTVS 3.385	O[C@@H]1CN[C@@H](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[C@@H]1O
OpenEye OEToolkits 2.0.7	[H]/N=N/NCCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cn(nn2)CC3C(C(CN3)O)O)OCCOCCNN=N

Name:

(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

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).