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BioLiP

PDB CCD ID: HZS
Number of entries in BioLiP: 1
Chemical formula: C19 H24 O4
InChI: InChI=1S/C19H24O4/c1-12-9-15(20)19(16(21)10-12)17(22)11-23-18-8-4-6-13-5-2-3-7-14(13)18/h2-8,12,15-17,19-22H,9-11H2,1H3/t12-,15+,16-,17-,19-/m1/s1
InChIKey: LTDHFDASOVNXLA-ZJADBGPTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc23)[CH](O)C1
OpenEye OEToolkits 2.0.7CC1C[C@H](C([C@H](C1)O)[C@@H](COc2cccc3c2cccc3)O)O
CACTVS 3.385C[C@H]1C[C@@H](O)[C@H]([C@H](O)COc2cccc3ccccc23)[C@@H](O)C1
OpenEye OEToolkits 2.0.7CC1CC(C(C(C1)O)C(COc2cccc3c2cccc3)O)O
Name:(1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol
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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