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BioLiP

PDB CCD ID: 0OS
Number of entries in BioLiP: 1
Chemical formula: C31 H33 Cl2 N O9 S
InChI: InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26-,27-/m0/s1
InChIKey: AOMAGJKZRYWVSR-SVBPBHIXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC
CACTVS 3.370COc1ccc(CC[C@H](OC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)c4cccc(OCC(O)=O)c4)cc1OC
ACDLabs 12.01O=S(=O)(c1cc(Cl)cc(Cl)c1)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)CC[C@@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3S(=O)(=O)c4cc(cc(c4)Cl)Cl
Name:{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
ZINC: ZINC000098207847
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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