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BioLiP

PDB CCD ID: QPC
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N5 O2
InChI: InChI=1S/C24H27N5O2/c1-24(2,3)15-27-20(30)13-16-9-11-18(12-10-16)28-23-19(21(25)31)14-26-22(29-23)17-7-5-4-6-8-17/h4-12,14H,13,15H2,1-3H3,(H2,25,31)(H,27,30)(H,26,28,29)
InChIKey: FTPBVAQEKZTHST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c3ccccc3)cc1
OpenEye OEToolkits 1.7.6CC(C)(C)CNC(=O)Cc1ccc(cc1)Nc2c(cnc(n2)c3ccccc3)C(=O)N
ACDLabs 12.01O=C(NCC(C)(C)C)Cc1ccc(cc1)Nc2nc(ncc2C(=O)N)c3ccccc3
Name:4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide
ChEMBL: CHEMBL2442472
ZINC: ZINC000095920976
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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