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BioLiP

PDB CCD ID: OL2
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N3 O6
InChI: InChI=1S/C22H23N3O6/c1-5-31-16-8-12(6-7-14(16)22(26)27)19-21(23)24-11-15(25-19)13-9-17(28-2)20(30-4)18(10-13)29-3/h6-11H,5H2,1-4H3,(H2,23,24)(H,26,27)
InChIKey: MVWFAKKKMGICFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCOc1cc(ccc1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
ACDLabs 10.04O=C(O)c1ccc(cc1OCC)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 1.6.1CCOc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
Name:4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid
ChEMBL: CHEMBL1234980
ZINC: ZINC000058655521
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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