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BioLiP

PDB CCD ID: BUN
Number of entries in BioLiP: 1
Chemical formula: C15 H12 O5
InChI: InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)O)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)O)O
ACDLabs 12.01O=C(c1ccc(O)cc1O)\C=C\c2cc(O)c(O)cc2
CACTVS 3.385Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2
Name:(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one;
2',3,4,4'-Tetrahydroxychalcone;
Butein
ChEMBL: CHEMBL128000
ZINC: ZINC000012428433
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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