BioLiP

PDB

BioLiP

PDB CCD ID:

KS2

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O5

InChI:

InChI=1S/C15H19N3O5/c1-7-2-4-8(5-3-7)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)23-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1

InChIKey:

YAGKTBWCGRXONX-UJPOAAIJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.5	Cc1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O
CACTVS 3.385	Cc1ccc(cc1)c2[nH]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 2.0.5	Cc1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Name:

(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

ChEMBL:

CHEMBL3237966

ZINC:

ZINC000169311031

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).