BioLiP

PDB

BioLiP

PDB CCD ID:

QB2

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl2 F3 N3 O6 S

InChI:

InChI=1S/C22H18Cl2F3N3O6S/c23-11-2-1-10(5-12(11)24)37-22-21(35-8-17(32)33)19(20(34)16(7-31)36-22)30-6-15(28-29-30)9-3-13(25)18(27)14(26)4-9/h1-6,16,19-22,31,34H,7-8H2,(H,32,33)/t16-,19+,20+,21-,22-/m1/s1

InChIKey:

RROCGPVSGSQEET-WIXLDOGYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OCC(=O)O)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OCC(=O)O)Cl)Cl
CACTVS 3.385	OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](OCC(O)=O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
CACTVS 3.385	OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](OCC(O)=O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4

Name:

2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid

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).