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BioLiP

PDB CCD ID: 1YL
Number of entries in BioLiP: 2
Chemical formula: C18 H14 O3
InChI: InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34
CACTVS 3.385C[CH]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34
ACDLabs 12.01O=C2c3c(C=1OCC(C=1C2=O)C)ccc4c(cccc34)C
OpenEye OEToolkits 1.7.6Cc1cccc2c1ccc3c2C(=O)C(=O)C4=C3OC[C@@H]4C
OpenEye OEToolkits 1.7.6Cc1cccc2c1ccc3c2C(=O)C(=O)C4=C3OCC4C
Name:Dihydrotanshinone I;
(1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione
ChEMBL: CHEMBL227075
ZINC: ZINC000002585546

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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