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BioLiP

PDB CCD ID: VGK
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2 O5
InChI: InChI=1S/C21H20N2O5/c1-26-17-9-14(10-18(27-2)19(17)28-3)15-8-16(20(22)23-11-15)12-4-6-13(7-5-12)21(24)25/h4-11H,1-3H3,(H2,22,23)(H,24,25)
InChIKey: MWVUNZGIJWXHFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)c1ccc(cc1)c2cc(cnc2N)c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 1.6.1COc1cc(cc(c1OC)OC)c2cc(c(nc2)N)c3ccc(cc3)C(=O)O
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(c2)c3ccc(cc3)C(O)=O
Name:4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZOIC ACID
ZINC: ZINC000037868449
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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