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BioLiP

PDB CCD ID: TU3
Number of entries in BioLiP: 2
Chemical formula: C21 H20 N2 O5
InChI: InChI=1S/C21H20N2O5/c1-12-5-6-13(7-17(12)24)15-10-22-11-16(23-15)20(25)14-8-18(26-2)21(28-4)19(9-14)27-3/h5-11,24H,1-4H3
InChIKey: KWJXOYGITCRCRW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2cncc(n2)c3ccc(C)c(O)c3
ACDLabs 12.01C(=O)(c1cc(c(c(c1)OC)OC)OC)c2cncc(n2)c3cc(c(cc3)C)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1O)c2cncc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
Name:[6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone
ChEMBL: CHEMBL5074758
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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