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BioLiP

PDB CCD ID: BE5
Number of entries in BioLiP: 2
Chemical formula: C38 H36 F4 N2 O8
InChI: InChI=1S/C38H36F4N2O8/c39-25-13-5-9-21(29(25)41)17-51-35(37(49)43-31-23-11-3-1-7-19(23)15-27(31)45)33(47)34(48)36(52-18-22-10-6-14-26(40)30(22)42)38(50)44-32-24-12-4-2-8-20(24)16-28(32)46/h1-14,27-28,31-36,45-48H,15-18H2,(H,43,49)(H,44,50)/t27-,28-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey: FJIRQAXCBOCEQN-QHNIKEGDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5cccc(c5F)F)O)O)OCc6cccc(c6F)F)O
ACDLabs 10.04Fc1cccc(c1F)COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4cccc(F)c4F)C(=O)NC6c5ccccc5CC6O
CACTVS 3.341O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc(F)c3F)[C@H](O)[C@@H](O)[C@@H](OCc4cccc(F)c4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3c4ccccc4C[C@H]3O)OCc5cccc(c5F)F)O)O)OCc6cccc(c6F)F)O
CACTVS 3.341O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cccc(F)c3F)[CH](O)[CH](O)[CH](OCc4cccc(F)c4F)C(=O)N[CH]5[CH](O)Cc6ccccc56
Name:(2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE;
HIV-1 INHIBITOR
ZINC: ZINC000024691948
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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