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BioLiP

PDB CCD ID: 2V2
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N5 O3
InChI: InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
InChIKey: MCCQXDYJMDEUOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C
OpenEye OEToolkits 1.7.6Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C
CACTVS 3.385CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C
Name:1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
ChEMBL: CHEMBL3665115
ZINC: ZINC000059261229
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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