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BioLiP

PDB CCD ID: BE3
Number of entries in BioLiP: 2
Chemical formula: C38 H38 F2 N2 O8
InChI: InChI=1S/C38H38F2N2O8/c39-25-11-5-7-21(15-25)19-49-35(37(47)41-31-27-13-3-1-9-23(27)17-29(31)43)33(45)34(46)36(50-20-22-8-6-12-26(40)16-22)38(48)42-32-28-14-4-2-10-24(28)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey: FSNSRNCFARXZOP-JQFCFGFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cccc(F)c3)[C@H](O)[C@@H](O)[C@@H](OCc4cccc(F)c4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
ACDLabs 10.04Fc1cccc(c1)COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4cccc(F)c4)C(=O)NC6c5ccccc5CC6O
CACTVS 3.341O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cccc(F)c3)[CH](O)[CH](O)[CH](OCc4cccc(F)c4)C(=O)N[CH]5[CH](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5cccc(c5)F)O)O)OCc6cccc(c6)F)O
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(c5)F)O)O)OCc6cccc(c6)F)O
Name:N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL];
INHIBITOR BEA403
ZINC: ZINC000024691918
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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