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BioLiP Library

PDB CCD ID: UES
Number of entries in BioLiP: 2
Chemical formula: C24 H26 N6
InChI: InChI=1S/C24H26N6/c1-29-11-9-18(10-12-29)17-5-7-22(8-6-17)27-24-25-14-20-4-3-19(13-23(20)28-24)21-15-26-30(2)16-21/h3-8,13-16,18H,9-12H2,1-2H3,(H,25,27,28)
InChIKey: VCCYOHCOICDUFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc3cnc(nc3c2)Nc4ccc(cc4)C5CCN(CC5)C
CACTVS 3.385CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2
Name:~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
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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