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BioLiP

PDB CCD ID: T08
Number of entries in BioLiP: 1
Chemical formula: C26 H38 O5
InChI: InChI=1S/C26H38O5/c1-17-12-19(8-10-22(17)30-15-21(28)14-27)26(6,7)20-9-11-23(18(2)13-20)31-16-24(29)25(3,4)5/h8-13,21,24,27-29H,14-16H2,1-7H3/t21-,24-/m0/s1
InChIKey: QOQDEYISGNGHKZ-URXFXBBRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC[C@H](CO)O)C(C)(C)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O
CACTVS 3.370Cc1cc(ccc1OC[C@@H](O)CO)C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OCC(CO)O)C(C)(C)c2ccc(c(c2)C)OCC(C(C)(C)C)O
CACTVS 3.370Cc1cc(ccc1OC[CH](O)CO)C(C)(C)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2
ACDLabs 12.01O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(C)C)CC(O)CO
Name:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
ZINC: ZINC000095921084
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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