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BioLiP

PDB CCD ID: KZ3
Number of entries in BioLiP: 1
Chemical formula: C24 H26 F N O5
InChI: InChI=1S/C24H26FNO5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)11-26(18)24-23(30)22(29)21(28)19(12-27)31-24/h1-7,11,15,19,21-24,27-30H,8-10,12H2/t19-,21-,22+,23-,24-/m1/s1
InChIKey: PXRGAWZIQZMHTH-PFKOEMKTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)cccc25
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)F)c(cn2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cc4ccc(cc4)C5CC5
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)F)c(cn2C3C(C(C(C(O3)CO)O)O)O)Cc4ccc(cc4)C5CC5
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)cccc25
Name:(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoranyl-indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
ChEMBL: CHEMBL1782369
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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