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BioLiP

PDB CCD ID: 7SD
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N7 O
InChI: InChI=1S/C23H25N7O/c1-16-10-22(24)28-17(2)21(16)12-25-23(31)20-11-27-30(15-20)14-19-6-4-18(5-7-19)13-29-9-3-8-26-29/h3-11,15H,12-14H2,1-2H3,(H2,24,28)(H,25,31)
InChIKey: OINOKQVNBGAIMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2
ACDLabs 12.01Cc1c(c(C)nc(c1)N)CNC(c4cnn(Cc3ccc(Cn2nccc2)cc3)c4)=O
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N
Name:N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL3907471
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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