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BioLiP

PDB CCD ID: KTQ
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N4 O3
InChI: InChI=1S/C22H20N4O3/c1-29-19-11-5-16(6-12-19)13-14-23-22-21(24-20-4-2-3-15-25(20)22)17-7-9-18(10-8-17)26(27)28/h2-12,15,23H,13-14H2,1H3
InChIKey: YJYNKUFASFWVSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CCNc2c(nc3n2cccc3)c4ccc(cc4)[N+](=O)[O-]
Name:~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
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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