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BioLiP

PDB CCD ID: LKW
Number of entries in BioLiP: 2
Chemical formula: C22 H17 N3 O4
InChI: InChI=1S/C22H17N3O4/c1-2-12-3-5-14(6-4-12)19-18-16(22(28)29)11-17(23-20(18)25-24-19)13-7-9-15(10-8-13)21(26)27/h3-11H,2H2,1H3,(H,26,27)(H,28,29)(H,23,24,25)
InChIKey: AJRMTRZJIPBKHX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)c2c3c(cc(nc3n[nH]2)c4ccc(cc4)C(=O)O)C(=O)O
Name:6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid
ZINC: ZINC000020492357
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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