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BioLiP

PDB CCD ID: IL6
Number of entries in BioLiP: 4
Chemical formula: C18 H16 F3 N7 O
InChI: InChI=1S/C18H16F3N7O/c19-18(20,21)9-28-6-5-15(27-28)26-17(29)16-14(24-12-7-22-10-23-8-12)4-3-13(25-16)11-1-2-11/h3-8,10-11,24H,1-2,9H2,(H,26,27,29)
InChIKey: YMNNJCGMLOHCSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(nc(c1Nc2cncnc2)C(=O)Nc3ccn(n3)CC(F)(F)F)C4CC4
ACDLabs 12.01FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)n1
CACTVS 3.385FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)n1
Name:6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide
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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