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BioLiP Library

PDB CCD ID: T3M
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O5
InChI: InChI=1S/C20H19N3O5/c1-26-15-8-13(9-16(27-2)18(15)28-3)14-10-22-19(21)17(23-14)11-4-6-12(7-5-11)20(24)25/h4-10H,1-3H3,(H2,21,22)(H,24,25)
InChIKey: JOVBKEMPKRSFDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.6.1COc1cc(cc(c1OC)OC)c2cnc(c(n2)c3ccc(cc3)C(=O)O)N
ACDLabs 10.04O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
Name:4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid
ChEMBL: CHEMBL1236145
ZINC: ZINC000058650700
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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