SEQ2FUN

BioLiP

PDB CCD ID: ZVA
Number of entries in BioLiP: 4
Chemical formula: C21 H24 F N7 O2
InChI: InChI=1S/C21H24FN7O2/c1-12(2)28-16-6-18(29-19-14(9-27-29)5-13(7-23)8-25-19)24-10-15(16)20(30)26-11-17(22)21(3,4)31/h5-6,8-10,12,17,31H,11H2,1-4H3,(H,24,28)(H,26,30)/t17-/m1/s1
InChIKey: KXZCEDGLILHLAT-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)n2c3c(cc(cn3)C#N)cn2
CACTVS 3.385CC(C)Nc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)n2ncc3cc(cnc23)C#N
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)n2c3c(cc(cn3)C#N)cn2
CACTVS 3.385CC(C)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)n2ncc3cc(cnc23)C#N
ACDLabs 12.01CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C)n1ncc2cc(cnc21)C#N
Name:(6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).