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BioLiP

PDB CCD ID: Z2T
Number of entries in BioLiP: 1
Chemical formula: C13 H17 Cl O7
InChI: InChI=1S/C13H17ClO7/c1-20-5-2-6(9(16)7(14)3-5)13-12(19)11(18)10(17)8(4-15)21-13/h2-3,8,10-13,15-19H,4H2,1H3/t8-,10-,11+,12-,13+/m1/s1
InChIKey: MBLREHINSXJTTD-ZMHPAJMFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc(c(c(c1)Cl)O)C2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.7.0COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370COc1cc(Cl)c(O)c(c1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
ACDLabs 12.01Clc1cc(OC)cc(c1O)C2OC(CO)C(O)C(O)C2O
CACTVS 3.370COc1cc(Cl)c(O)c(c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Name:(1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol
ChEMBL: CHEMBL1738940
ZINC: ZINC000066156452
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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