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BioLiP

PDB CCD ID: HU7
Number of entries in BioLiP: 2
Chemical formula: C23 H24 Cl N3 O9
InChI: InChI=1S/C23H24ClN3O9/c1-27(2)15-5-4-9(20(26-15)34-3)10-6-11-12(8-25-14(11)7-13(10)24)22(33)36-23-18(30)16(28)17(29)19(35-23)21(31)32/h4-8,16-19,23,25,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,19-,23-/m0/s1
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
CACTVS 3.385COc1nc(ccc1c2cc3c([nH]cc3C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)cc2Cl)N(C)C
ACDLabs 12.01n2c4cc(c(c1c(nc(cc1)N(C)C)OC)cc4c(c2)C(=O)OC3C(C(O)C(C(O3)C(=O)O)O)O)Cl
OpenEye OEToolkits 2.0.6CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O
CACTVS 3.385COc1nc(ccc1c2cc3c([nH]cc3C(=O)O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(O)=O)cc2Cl)N(C)C
Name:1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
ChEMBL: CHEMBL4250253
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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