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BioLiP

PDB CCD ID: 1V8
Number of entries in BioLiP: 2
Chemical formula: C16 H10 O4
InChI: InChI=1S/C16H10O4/c17-12-8-15(20-13-4-2-1-3-11(12)13)10-5-6-14-16(7-10)19-9-18-14/h1-8H,9H2
InChIKey: XJKWXDPKDNEEKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(O2)c3ccc4c(c3)OCO4
ACDLabs 12.01O=C1c4c(OC(=C1)c3ccc2OCOc2c3)cccc4
CACTVS 3.370O=C1C=C(Oc2ccccc12)c3ccc4OCOc4c3
Name:2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
ChEMBL: CHEMBL483633
ZINC: ZINC000000112019
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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