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BioLiP

PDB CCD ID: A1H2N
Number of entries in BioLiP: 1
Chemical formula: C22 H25 Cl F2 N6 O5
InChI: InChI=1S/C22H25ClF2N6O5/c1-22(9-35-10-22)31-6-11(26-29-31)5-15-21(34-2)19(20(33)16(8-32)36-15)30-7-14(27-28-30)12-3-4-13(23)18(25)17(12)24/h3-4,6-7,15-16,19-21,32-33H,5,8-10H2,1-2H3/t15-,16-,19+,20+,21+/m1/s1
InChIKey: WMFONDPCPKDUFU-QANQIFJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(COC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC
CACTVS 3.385CO[CH]1[CH](Cc2cn(nn2)C3(C)COC3)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F
OpenEye OEToolkits 2.0.7CC1(COC1)n2cc(nn2)CC3C(C(C(C(O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC
CACTVS 3.385CO[C@H]1[C@@H](Cc2cn(nn2)C3(C)COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F
Name:(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]oxan-3-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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