BioLiP

PDB

BioLiP

PDB CCD ID:

A1H2L

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl F4 N6 O5

InChI:

InChI=1S/C22H23ClF4N6O5/c1-36-20-14(4-10-5-33(31-28-10)22(21(26)27)8-37-9-22)38-15(7-34)19(35)18(20)32-6-13(29-30-32)11-2-3-12(23)17(25)16(11)24/h2-3,5-6,14-15,18-21,34-35H,4,7-9H2,1H3/t14-,15-,18+,19+,20+/m1/s1

InChIKey:

NJTGWKIRARSPLL-XEGUMIITSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(COC5)C(F)F
CACTVS 3.385	CO[C@H]1[C@@H](Cc2cn(nn2)C3(COC3)C(F)F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F
CACTVS 3.385	CO[CH]1[CH](Cc2cn(nn2)C3(COC3)C(F)F)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F
OpenEye OEToolkits 2.0.7	COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(COC5)C(F)F

Name:

(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[1-[3-[bis(fluoranyl)methyl]oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol

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).