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BioLiP

PDB CCD ID: 7AA
Number of entries in BioLiP: 2
Chemical formula: C17 H11 Cl2 N5 O S
InChI: InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15+
InChIKey: QSGKPYRFWJINEH-HMMYKYKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4Cl)Cl
CACTVS 3.385COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1
Name:methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
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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