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BioLiP

PDB CCD ID: 5CV
Number of entries in BioLiP: 1
Chemical formula: C31 H34 N6 O3
InChI: InChI=1S/C31H34N6O3/c1-31(2,19-36(3)4)20-40-25-10-11-27-22(12-25)13-28(35-27)26-14-24(16-32-30(26)39)34-29(38)23-15-33-37(18-23)17-21-8-6-5-7-9-21/h5-16,18,35H,17,19-20H2,1-4H3,(H,32,39)(H,34,38)
InChIKey: REQMZUHAMVOEON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=3(C=C(c1nc2ccc(cc2c1)OCC(CN(C)C)(C)C)C(=O)NC=3)NC(c4cn(nc4)Cc5ccccc5)=O
CACTVS 3.385CN(C)CC(C)(C)COc1ccc2[nH]c(cc2c1)C3=CC(=CNC3=O)NC(=O)c4cnn(Cc5ccccc5)c4
OpenEye OEToolkits 1.9.2CC(C)(CN(C)C)COc1ccc2c(c1)cc([nH]2)C3=CC(=CNC3=O)NC(=O)c4cnn(c4)Cc5ccccc5
Name:1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide
ZINC: ZINC000114904067
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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