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BioLiP

PDB CCD ID: DS2
Number of entries in BioLiP: 1
Chemical formula: C27 H38 O5
InChI: InChI=1S/C27H38O5/c1-8-27(9-2,21-11-13-23(19(4)15-21)32-17-25(29)30)20-10-12-22(18(3)14-20)31-16-24(28)26(5,6)7/h10-15,24,28H,8-9,16-17H2,1-7H3,(H,29,30)/t24-/m0/s1
InChIKey: PMGXXWMCGADHQY-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)O
CACTVS 3.370CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)O
ACDLabs 12.01O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC
Name:{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
ZINC: ZINC000072107327
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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