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BioLiP

PDB CCD ID: O91
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N2 O4
InChI: InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)
InChIKey: NQHVDNDKHQBFKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
ACDLabs 12.01c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC
Name:[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
ChEMBL: CHEMBL1272023
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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