BioLiP

PDB

BioLiP

PDB CCD ID:

J5Q

Number of entries in BioLiP:

Chemical formula:

C21 H22 F N3 O4 S

InChI:

InChI=1S/C21H22FN3O4S/c1-12-5-7-15(8-6-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-3-2-4-14(22)9-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1

InChIKey:

LTAMTECRMDNLJJ-IFLJBQAJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cccc(c4)F)O
CACTVS 3.385	Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)cc1
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cccc(c4)F)O
CACTVS 3.385	Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)cc1

Name:

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

ChEMBL:

CHEMBL4091660

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).