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BioLiP

PDB CCD ID: L91
Number of entries in BioLiP: 2
Chemical formula: C19 H18 F N5 O3 S
InChI: InChI=1S/C19H18FN5O3S/c1-21-19(26)13-11-23-18(25-17-8-7-12(20)10-22-17)9-15(13)24-14-5-3-4-6-16(14)29(2,27)28/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc3ccccc3[S](C)(=O)=O
ACDLabs 12.01c1cc(cnc1Nc2ncc(c(c2)Nc3c(cccc3)S(C)(=O)=O)C(NC)=O)F
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(cc1Nc2ccccc2S(=O)(=O)C)Nc3ccc(cn3)F
Name:6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
ChEMBL: CHEMBL4526283
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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