BioLiP

PDB

BioLiP

PDB CCD ID:

VPZ

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl2 F N4 O4 S2

InChI:

InChI=1S/C17H15Cl2FN4O4S2/c18-8-3-7(4-9(19)12(8)20)30-17-15(27)13(14(26)11(6-25)28-17)24-5-10(22-23-24)16-21-1-2-29-16/h1-5,11,13-15,17,25-27H,6H2/t11-,13+,14+,15-,17-/m1/s1

InChIKey:

QJQNWNOQNZZJCB-YNIRGQLTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1csc(n1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)Sc4cc(c(c(c4)Cl)F)Cl)CO)O
OpenEye OEToolkits 2.0.7	c1csc(n1)c2cn(nn2)C3C(C(OC(C3O)Sc4cc(c(c(c4)Cl)F)Cl)CO)O
CACTVS 3.385	OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4sccn4
CACTVS 3.385	OC[CH]1O[CH](Sc2cc(Cl)c(F)c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4sccn4

Name:

(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-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).