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BioLiP

PDB CCD ID: U03
Number of entries in BioLiP: 2
Chemical formula: C19 H18 O4
InChI: InChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1
InChIKey: CCPGCKQLIHGSCJ-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2Oc1cc(OC)ccc1C(O)=C2C(c3ccccc3)CC
CACTVS 3.341CC[CH](c1ccccc1)C2=C(O)c3ccc(OC)cc3OC2=O
OpenEye OEToolkits 1.5.0CCC(c1ccccc1)C2=C(c3ccc(cc3OC2=O)OC)O
CACTVS 3.341CC[C@@H](c1ccccc1)C2=C(O)c3ccc(OC)cc3OC2=O
Name:4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE
DrugBank: DB08663
ZINC: ZINC000100036950
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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