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BioLiP Library

PDB CCD ID: 934
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N7 O
InChI: InChI=1S/C19H23N7O/c1-13(27)26-8-6-15(7-9-26)22-17-5-3-4-14-10-20-19(24-18(14)17)23-16-11-21-25(2)12-16/h3-5,10-12,15,22H,6-9H2,1-2H3,(H,20,23,24)
InChIKey: MYAXOPAVZLMPET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2ncc3cccc(NC4CCN(CC4)C(C)=O)c3n2)cn1
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)Nc2cccc3c2nc(nc3)Nc4cnn(c4)C
Name:1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone;
1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one
ChEMBL: CHEMBL5084809
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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