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BioLiP

PDB CCD ID: 6CB
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F N6 O
InChI: InChI=1S/C23H19FN6O/c1-13-10-14(11-21(26)28-13)15-8-9-27-12-20(15)30-23(31)22-18(25)6-7-19(29-22)16-4-2-3-5-17(16)24/h2-12H,25H2,1H3,(H2,26,28)(H,30,31)
InChIKey: KZHXQFLEOUMPQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(cc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c4ccccc4F
ACDLabs 12.01c4(cc(c3c(NC(=O)c1c(ccc(n1)c2ccccc2F)N)cncc3)cc(N)n4)C
OpenEye OEToolkits 2.0.4Cc1cc(cc(n1)N)c2ccncc2NC(=O)c3c(ccc(n3)c4ccccc4F)N
Name:3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
ChEMBL: CHEMBL3792742
ZINC: ZINC000146986722
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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