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BioLiP

PDB CCD ID: VQP
Number of entries in BioLiP: 4
Chemical formula: C23 H27 F2 N5 O2
InChI: InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
InChIKey: LERFSNRPSMKJCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Nc2ccc3c(c2F)C(=O)N(C=N3)C)NC(=O)NCCC(C)(C)C)F
ACDLabs 12.01c1(cc(c(cc1NC(NCCC(C)(C)C)=O)Nc3ccc2c(C(N(C)C=N2)=O)c3F)C)F
CACTVS 3.385CN1C=Nc2ccc(Nc3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(F)c2C1=O
Name:N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
ChEMBL: CHEMBL4780060
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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