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BioLiP

PDB CCD ID: JRO
Number of entries in BioLiP: 2
Chemical formula: C14 H10 O5
InChI: InChI=1S/C14H10O5/c1-6-2-7-3-10-9(4-8(7)14(18)19-6)11(15)5-12(16)13(10)17/h2-5,15-17H,1H3
InChIKey: JSPFABGVYLULRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C3OC(=Cc2c3cc1c(O)cc(O)c(O)c1c2)C
OpenEye OEToolkits 1.7.2CC1=Cc2cc3c(cc2C(=O)O1)c(cc(c3O)O)O
CACTVS 3.370CC1=Cc2cc3c(O)c(O)cc(O)c3cc2C(=O)O1
Name:6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one
ZINC: ZINC000095921063
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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