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BioLiP

PDB CCD ID: A1ITB
Number of entries in BioLiP: 1
Chemical formula: C21 H20 F3 N9 O
InChI: InChI=1S/C21H20F3N9O/c1-10-13(7-33(31-10)8-21(22,23)24)28-20-18(19(25)34)29-17(15(30-20)11-3-4-11)12-5-26-6-14-16(12)27-9-32(14)2/h5-7,9,11H,3-4,8H2,1-2H3,(H2,25,34)(H,28,30)
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cnc2c1cncc2c3nc(C(N)=O)c(Nc4cn(CC(F)(F)F)nc4C)nc3C5CC5
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)CC(F)(F)F)Nc2c(nc(c(n2)C3CC3)c4cncc5c4ncn5C)C(=O)N
Name:5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-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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