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BioLiP

PDB CCD ID: Z47
Number of entries in BioLiP: 2
Chemical formula: C19 H24 O5
InChI: InChI=1S/C19H24O5/c20-11-16-18(22)19(23)17(21)15(24-16)10-4-8-13-7-3-6-12-5-1-2-9-14(12)13/h1-3,5-7,9,15-23H,4,8,10-11H2/t15-,16+,17+,18-,19+/m0/s1
InChIKey: RCVLTURVGCLYEX-BRIYLRKRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](CCCc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](CCCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2CCCC3C(C(C(C(O3)CO)O)O)O
Name:(2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL
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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