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BioLiP

PDB CCD ID: 9WR
Number of entries in BioLiP: 3
Chemical formula: C22 H21 N O5
InChI: InChI=1S/C22H21NO5/c1-13-8-9-14(10-18(13)24)16-6-5-7-17(23-16)21(25)15-11-19(26-2)22(28-4)20(12-15)27-3/h5-12,24H,1-4H3
InChIKey: BTWMVPMEPRQKQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc3cc(C(c1nc(ccc1)c2cc(c(cc2)C)O)=O)cc(c3OC)OC
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2cccc(n2)c3ccc(C)c(O)c3
OpenEye OEToolkits 2.0.6Cc1ccc(cc1O)c2cccc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
Name:[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
ChEMBL: CHEMBL4468642
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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