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BioLiP

PDB CCD ID: L8Y
Number of entries in BioLiP: 2
Chemical formula: C19 H17 F N6 O2
InChI: InChI=1S/C19H17FN6O2/c1-22-19(28)13-10-24-17(26-16-7-6-11(20)9-23-16)8-15(13)25-14-5-3-2-4-12(14)18(21)27/h2-10H,1H3,(H2,21,27)(H,22,28)(H2,23,24,25,26)
InChIKey: FFYLSLMDLCQSRS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc3ccccc3C(N)=O
ACDLabs 12.01c1cc(cnc1Nc2ncc(c(c2)Nc3c(cccc3)C(=O)N)C(NC)=O)F
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(cc1Nc2ccccc2C(=O)N)Nc3ccc(cn3)F
Name:4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide
ChEMBL: CHEMBL4537678
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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