BioLiP

PDB

BioLiP

PDB CCD ID:

JJW

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O4

InChI:

InChI=1S/C17H24N4O4/c1-2-24-7-8-25-13-5-3-12(4-6-13)14-10-21(20-19-14)11-15-17(23)16(22)9-18-15/h3-6,10,15-18,22-23H,2,7-9,11H2,1H3/t15-,16+,17-/m0/s1

InChIKey:

NXQXJVDZMOHAEW-BBWFWOEESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOCCOc1ccc(cc1)c2cn(nn2)CC3C(C(CN3)O)O
CACTVS 3.385	CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH]3O)nn2
CACTVS 3.385	CCOCCOc1ccc(cc1)c2cn(C[C@@H]3NC[C@@H](O)[C@H]3O)nn2
OpenEye OEToolkits 2.0.7	CCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O

Name:

(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)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).