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BioLiP

PDB CCD ID: SXP
Number of entries in BioLiP: 2
Chemical formula: C25 H21 Cl3 F2 N6 O6
InChI: InChI=1S/C25H21Cl3F2N6O6/c1-10-31-25(36(33-10)17-6-12(26)2-3-13(17)27)24-23(41-9-19(38)39)21(22(40)18(8-37)42-24)35-7-16(32-34-35)11-4-14(29)20(28)15(30)5-11/h2-7,18,21-24,37,40H,8-9H2,1H3,(H,38,39)/t18-,21+,22+,23-,24-/m1/s1
InChIKey: JCKIKNUEOCOAIU-VLZGJKPMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(n(n1)c2cc(ccc2Cl)Cl)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)OCC(=O)O
CACTVS 3.385Cc1nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5Cl
CACTVS 3.385Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH]([CH]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5Cl
OpenEye OEToolkits 2.0.7Cc1nc(n(n1)c2cc(ccc2Cl)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)OCC(=O)O
Name:2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid
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)(download the PDF file).
  • 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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