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BioLiP

PDB CCD ID: HUG
Number of entries in BioLiP: 2
Chemical formula: C26 H25 F2 N O9
InChI: InChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c(ccc(c3c(cc1c(c(cn1)C(=O)OC2C(C(O)C(C(O2)C(=O)O)O)O)c3F)F)c4)C5OCCCC5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(cc3c(c2F)c(c[nH]3)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F)[C@@H]5CCCCO5
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)c23)c4ccc(cc4)[CH]5CCCCO5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(cc3c(c2F)c(c[nH]3)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)F)C5CCCCO5
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)c23)c4ccc(cc4)[C@@H]5CCCCO5
Name:1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
ChEMBL: CHEMBL4246000
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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