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BioLiP

PDB CCD ID: HTV
Number of entries in BioLiP: 2
Chemical formula: C25 H24 Cl N O9
InChI: InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
SMILES:
SoftwareSMILES
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(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5
ACDLabs 12.01c4c(ccc(c1cc2c(cc1Cl)ncc2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(CCC5)O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5(CCC5)O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5(CCC5)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5
Name:1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
ChEMBL: CHEMBL4249790
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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