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BioLiP

PDB CCD ID: IVP
Number of entries in BioLiP: 4
Chemical formula: C25 H24 N4 O3
InChI: InChI=1S/C25H24N4O3/c1-17-7-11-19(12-8-17)26-25(31)29(15-18-9-13-20(32-2)14-10-18)16-23-27-22-6-4-3-5-21(22)24(30)28-23/h3-14H,15-16H2,1-2H3,(H,26,31)(H,27,28,30)
InChIKey: BNCCSHGSAZQLAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccc(C)cc4)cc1
ACDLabs 12.01Cc1ccc(cc1)NC(=O)N(Cc1ccc(OC)cc1)CC1=Nc2ccccc2C(=O)N1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)NC(=O)N(Cc2ccc(cc2)OC)CC3=Nc4ccccc4C(=O)N3
Name:N-[(4-methoxyphenyl)methyl]-N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
ZINC: ZINC000001359971
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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