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BioLiP

PDB CCD ID: 31J
Number of entries in BioLiP: 2
Chemical formula: C17 H22 O6
InChI: InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3
InChIKey: CREFVEORJKJSQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O
ACDLabs 12.01O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C
OpenEye OEToolkits 1.9.2Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O
Name:7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
ZINC: ZINC000098208370
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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