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BioLiP

PDB CCD ID: LX8
Number of entries in BioLiP: 1
Chemical formula: C21 H24 O5
InChI: InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1
InChIKey: AWMHMGFGCLBSAY-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)OC(C)(C)[C@@H]1Cc2cc3c(cc2O1)OC(=O)C(=C3)C(C)(C)C=C
OpenEye OEToolkits 1.7.0CC(=O)OC(C)(C)C1Cc2cc3c(cc2O1)OC(=O)C(=C3)C(C)(C)C=C
CACTVS 3.370CC(=O)OC(C)(C)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
ACDLabs 12.01O=C(OC(C)(C)C3Oc2cc1OC(=O)C(=Cc1cc2C3)C(/C=C)(C)C)C
CACTVS 3.370CC(=O)OC(C)(C)[CH]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
Name:2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
ChEMBL: CHEMBL3577084
ZINC: ZINC000001558484
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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