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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: J9C
Number of entries in BioLiP: 4
Chemical formula: C21 H19 N7 O
InChI: InChI=1S/C21H19N7O/c1-14-8-9-18(25-16-11-22-13-23-12-16)20(24-14)21(29)26-19-10-15(2)27-28(19)17-6-4-3-5-7-17/h3-13,25H,1-2H3,(H,26,29)
InChIKey: DDESJCGZXKIHDE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc1cc(C)nn1c1ccccc1
CACTVS 3.385Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc3cc(C)nn3c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C(=O)Nc2cc(nn2c3ccccc3)C)Nc4cncnc4
Name:6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-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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