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BioLiP

PDB CCD ID: IGW
Number of entries in BioLiP: 4
Chemical formula: C21 H20 F N7 O2
InChI: InChI=1S/C21H20FN7O2/c1-27(11-9-22)21(31)16-13-23-28(2)18(16)20(30)24-15-8-10-29-17(12-15)25-19(26-29)14-6-4-3-5-7-14/h3-8,10,12-13H,9,11H2,1-2H3,(H,24,30)
InChIKey: IOYJTSXZJKAYPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCF)C(=O)c1cnn(C)c1C(=O)Nc2ccn3nc(nc3c2)c4ccccc4
ACDLabs 12.01FCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)CCF)C(=O)Nc2ccn3c(c2)nc(n3)c4ccccc4
Name:N~4~-(2-fluoroethyl)-N~4~,1-dimethyl-N~5~-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
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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