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BioLiP

PDB CCD ID: NL4
Number of entries in BioLiP: 1
Chemical formula: C24 H23 Cl N8 O
InChI: InChI=1S/C24H23ClN8O/c1-14-18(13-32(4)30-14)22-28-21-20(19(25)10-26-23(21)29-22)17-9-27-33(12-17)11-15-6-5-7-16(8-15)24(34)31(2)3/h5-10,12-13H,11H2,1-4H3,(H,26,28,29)
InChIKey: SAMGYEUAKOLWAS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1cccc(Cn2cc(cn2)c3c(Cl)cnc4nc([nH]c34)c5cn(C)nc5C)c1
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C)c2[nH]c3c(c(cnc3n2)Cl)c4cnn(c4)Cc5cccc(c5)C(=O)N(C)C
Name:3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-N,N-dimethylbenzamide
ZINC: ZINC000263621018
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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