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BioLiP Library

PDB CCD ID: 6ZE
Number of entries in BioLiP: 8
Chemical formula: C17 H18 O3
InChI: InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
InChIKey: ADGUVFJYVNRVPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC1=C(C)c2cc3c(C)c(C)oc3cc2OC1=O
OpenEye OEToolkits 2.0.5CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C
ACDLabs 12.01c32c(cc1c(c(C)oc1c2)C)C(C)=C(C(=O)O3)CCC
Name:2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one
ChEMBL: CHEMBL4099822
ZINC: ZINC000000095245
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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