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BioLiP

PDB CCD ID: W12
Number of entries in BioLiP: 1
Chemical formula: C28 H42 O5
InChI: InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1
InChIKey: PJASVJJQJUYPCG-OZXSUGGESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC(CCC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2)OC[C@@H](C(C)(C)C)O
CACTVS 3.370CCCC(CCC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2
ACDLabs 12.01O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CCC)CCC)CC(O)CO
OpenEye OEToolkits 1.7.6CCCC(CCC)(c1ccc(cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O
CACTVS 3.370CCCC(CCC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C)(C)C)cc2
Name:(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
ZINC: ZINC000095921206
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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