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BioLiP

PDB CCD ID: A1H2P
Number of entries in BioLiP: 1
Chemical formula: C28 H37 F3 N8 O5
InChI: InChI=1S/C28H37F3N8O5/c1-28(2,3)32-27(42)37-7-5-17(6-8-37)38-12-16(33-35-38)11-21-26(43-4)24(25(41)22(14-40)44-21)39-13-20(34-36-39)15-9-18(29)23(31)19(30)10-15/h9-10,12-13,17,21-22,24-26,40-41H,5-8,11,14H2,1-4H3,(H,32,42)/t21-,22-,24+,25+,26+/m1/s1
InChIKey: MZNGHUJSAGCODC-XQNQHWQKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)CC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC
CACTVS 3.385CO[C@H]1[C@@H](Cc2cn(nn2)C3CCN(CC3)C(=O)NC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5cc(F)c(F)c(F)c5
CACTVS 3.385CO[CH]1[CH](Cc2cn(nn2)C3CCN(CC3)C(=O)NC(C)(C)C)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5cc(F)c(F)c(F)c5
Name:~{N}-~{tert}-butyl-4-[4-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]-1,2,3-triazol-1-yl]piperidine-1-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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