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BioLiP Library

PDB CCD ID: 5R1
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N3 O6
InChI: InChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
InChIKey: QYMUPWSODGEMOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1COc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(C(O)=O)c(OC)c3
ACDLabs 10.04O=C(O)c1ccc(cc1OC)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
Name:4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid
ChEMBL: CHEMBL1230435
ZINC: ZINC000058638560
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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