BioLiP

PDB

BioLiP

PDB CCD ID:

XKA

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O6 S2

InChI:

InChI=1S/C18H19N5O6S2/c1-7-15(31-17(22-7)8-4-19-2-3-20-8)12(26)10-5-21-18(30-10)23-16-14(28)13(27)11(25)9(6-24)29-16/h2-5,9,11,13-14,16,24-25,27-28H,6H2,1H3,(H,21,23)/t9-,11-,13+,14+,16+/m1/s1

InChIKey:

FESQRGIJCSQMRT-UFMGXSJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
OpenEye OEToolkits 2.0.6	Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C(C(C(O4)CO)O)O)O
CACTVS 3.385	Cc1nc(sc1C(=O)c2sc(N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4cnccn4
CACTVS 3.385	Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn4

Name:

[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone

ChEMBL:

CHEMBL2398609

ZINC:

ZINC000096908984

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).