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BioLiP

PDB CCD ID: A1H1X
Number of entries in BioLiP: 1
Chemical formula: C26 H25 Cl2 F3 N4 O6
InChI: InChI=1S/C26H25Cl2F3N4O6/c1-40-24-22(34-9-17(32-33-34)11-4-15(29)21(31)16(30)5-11)23(38)20(10-36)41-25(24)26(39)35(18-2-3-19(18)37)14-7-12(27)6-13(28)8-14/h4-9,18-20,22-25,36-38H,2-3,10H2,1H3/t18-,19-,20+,22-,23-,24+,25+/m0/s1
InChIKey: ADYGFYLMWYMRNG-GRVGWMENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[C@H]3CC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F
OpenEye OEToolkits 2.0.7COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C3CCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F
CACTVS 3.385CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([CH]4CC[CH]4O)c5cc(Cl)cc(Cl)c5
CACTVS 3.385CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([C@H]4CC[C@@H]4O)c5cc(Cl)cc(Cl)c5
Name:(2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclobutyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
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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