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BioLiP

PDB CCD ID: XW6
Number of entries in BioLiP: 1
Chemical formula: C25 H24 Cl2 N6 O2 S
InChI: InChI=1S/C25H24Cl2N6O2S/c1-30(14-17-2-4-20(26)21(27)12-17)23(34)15-33-16-29-22-5-3-18(13-19(22)24(33)35)31-7-9-32(10-8-31)25-28-6-11-36-25/h2-6,11-13,16H,7-10,14-15H2,1H3
InChIKey: RXRCJIGRRNJYRH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)c5sccn5
ACDLabs 12.01Clc1ccc(cc1Cl)CN(C)C(=O)CN1C=Nc2ccc(cc2C1=O)N1CCN(CC1)c1nccs1
OpenEye OEToolkits 2.0.7CN(Cc1ccc(c(c1)Cl)Cl)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)c5nccs5
Name:N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-{4-oxo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-3(4H)-yl}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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