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BioLiP

PDB CCD ID: UIN
Number of entries in BioLiP: 2
Chemical formula: C20 H24 O3
InChI: InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
InChIKey: UXCLJNSXDNCIIT-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O
ACDLabs 10.04O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCCC3
OpenEye OEToolkits 1.5.0CCC(c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O
OpenEye OEToolkits 1.5.0CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O
CACTVS 3.341CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O
Name:5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
DrugBank: DB08686
ZINC: ZINC000013741431
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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