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BioLiP

PDB CCD ID: XXU
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl2 N5 O3
InChI: InChI=1S/C24H25Cl2N5O3/c1-15-28-22-6-4-18(30-9-7-29(8-10-30)16(2)32)12-19(22)24(34)31(15)14-23(33)27-13-17-3-5-20(25)21(26)11-17/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,27,33)
InChIKey: BBPZNXFFBLQKEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=Nc2ccc(cc2C(=O)N1CC(=O)NCc3ccc(c(c3)Cl)Cl)N4CCN(CC4)C(=O)C
ACDLabs 12.01O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C(C)=Nc2cc1
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccc3N=C(C)N(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2
Name:2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
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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