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BioLiP

PDB CCD ID: 8JP
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N4 O2
InChI: InChI=1S/C20H20N4O2/c1-3-15-16(13-6-9-17(23-10-13)20(26)22-2)11-24-19(21)18(15)12-4-7-14(25)8-5-12/h4-11,25H,3H2,1-2H3,(H2,21,24)(H,22,26)
InChIKey: UCYSSYGGXOFJKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC
OpenEye OEToolkits 2.0.6CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3)C(=O)NC
ACDLabs 12.01c2(c1ccc(C(=O)NC)nc1)cnc(c(c2CC)c3ccc(cc3)O)N
Name:6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide
ChEMBL: CHEMBL4092976
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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