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BioLiP

PDB CCD ID: ZVG
Number of entries in BioLiP: 2
Chemical formula: C19 H24 F N7 O2
InChI: InChI=1S/C19H24FN7O2/c1-11(2)26-14-5-16(27-18-24-7-12(6-21)8-25-18)22-9-13(14)17(28)23-10-15(20)19(3,4)29/h5,7-9,11,15,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25,26,27)/t15-/m1/s1
InChIKey: UFIWUTUQZFYHKK-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)Nc2ncc(cn2)C#N
CACTVS 3.385CC(C)Nc1cc(Nc2ncc(cn2)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O
CACTVS 3.385CC(C)Nc1cc(Nc2ncc(cn2)C#N)ncc1C(=O)NC[CH](F)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)Nc2ncc(cn2)C#N
ACDLabs 12.01CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ncc(cn2)C#N)cc1NC(C)C
Name:6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-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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