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BioLiP Library

PDB CCD ID: 5RK
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N2 O5
InChI: InChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1
InChIKey: KMBXDPSROWUABB-PEISPCAHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccco4
ACDLabs 12.01OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1C)c1ccco1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4ccco4
CACTVS 3.385Cc1cc(ccc1NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)c4occc4
CACTVS 3.385Cc1cc(ccc1NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c4occc4
Name:(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
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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