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BioLiP

PDB CCD ID: VFC
Number of entries in BioLiP: 4
Chemical formula: C22 H19 F N8 O2
InChI: InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1
InChIKey: AGTYRXOJPORGGM-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F
CACTVS 3.385C[CH](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[CH](C5)C#N
ACDLabs 12.01N#CC5CN(C(=O)C(NC(=O)c2cnc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5
CACTVS 3.385C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[C@H](C5)C#N
OpenEye OEToolkits 1.9.2C[C@H](C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F
Name:N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBL: CHEMBL2376147
ZINC: ZINC000095920563
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)(download the PDF file).
  • 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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