BioLiP

PDB

BioLiP

PDB CCD ID:

UH5

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O5

InChI:

InChI=1S/C17H24N4O5/c18-7-4-8-25-17-14(16(24)15(23)13(10-22)26-17)21-9-12(19-20-21)11-5-2-1-3-6-11/h1-3,5-6,9,13-17,22-24H,4,7-8,10,18H2/t13-,14+,15-,16-,17+/m1/s1

InChIKey:

XCUIOLRELJNONY-JJTUDDRGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCCCN)CO)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OCCCN)CO)O)O
CACTVS 3.385	NCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3ccccc3
CACTVS 3.385	NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n2cc(nn2)c3ccccc3

Name:

3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside;
(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(3-azanylpropoxy)-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-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).