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BioLiP

PDB CCD ID: A3F
Number of entries in BioLiP: 3
Chemical formula: C20 H20 N2 O4
InChI: InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
InChIKey: CJLMANFTWLNAKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
CACTVS 3.370COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3
ACDLabs 12.01Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)c1)c2)c3
Name:3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
ChEMBL: CHEMBL1230714
ZINC: ZINC000058638788
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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