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BioLiP

PDB CCD ID: G8K
Number of entries in BioLiP: 4
Chemical formula: C21 H19 N3 O4
InChI: InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-5-4-6-15-13(14)7-8-22-15/h4-11,22H,1-3H3,(H,23,24)
InChIKey: WDMPGPZDSGODDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)c2c[nH]c(n2)c3cccc4c3cc[nH]4
ACDLabs 12.01COc1c(OC)cc(cc1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4
Name:[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
ChEMBL: CHEMBL4591755
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)(download the PDF file).
  • 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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