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BioLiP

PDB CCD ID: JP0
Number of entries in BioLiP: 4
Chemical formula: C24 H22 N4 O3
InChI: InChI=1S/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h2-14H,15-16H2,1H3,(H,25,30)(H,26,27,29)
InChIKey: XTEZXFQBNHHUBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccc(cc1)CN(CC1=Nc2ccccc2C(=O)N1)C(=O)Nc1ccccc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccccc4
CACTVS 3.385COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccccc4)cc1
Name:N-[(4-methoxyphenyl)methyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-phenylurea
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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