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BioLiP

PDB CCD ID: AZ2
Number of entries in BioLiP: 3
Chemical formula: C20 H24 O7 S
InChI: InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1
InChIKey: CXGTZJYQWSUFET-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C(=O)O)C
CACTVS 3.341CCO[CH](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O
CACTVS 3.341CCO[C@@H](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O
Name:(2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENYL]PROPANOIC ACID;
AZ 242
ChEMBL: CHEMBL282686
DrugBank: DB06536
ZINC: ZINC000001550769
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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