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BioLiP

PDB CCD ID: HC8
Number of entries in BioLiP: 2
Chemical formula: C16 H16 O5
InChI: InChI=1S/C16H16O5/c1-8(17)4-10-5-11-6-12(21-3)7-13(19)15(11)16(20)14(10)9(2)18/h5-7,19-20H,4H2,1-3H3
InChIKey: BONGITCDOWZART-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC
CACTVS 3.341COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1
ACDLabs 10.04O=C(C)Cc1cc2c(c(O)c1C(=O)C)c(O)cc(OC)c2
Name:1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one
ZINC: ZINC000058632501
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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