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BioLiP

PDB CCD ID: 6JO
Number of entries in BioLiP: 3
Chemical formula: C15 H10 O5
InChI: InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-7-10(17)4-5-12(11)20-15/h1-7,16-17,19H
InChIKey: LRMWPUURCIXKOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cccc(c1)C2=C(O)C(=O)c3cc(O)ccc3O2
OpenEye OEToolkits 2.0.4c1cc(cc(c1)O)C2=C(C(=O)c3cc(ccc3O2)O)O
ACDLabs 12.01c1c(cccc1C=3Oc2ccc(O)cc2C(C=3O)=O)O
Name:3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one
ChEMBL: CHEMBL4464764
ZINC: ZINC000000057849
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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