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BioLiP

PDB CCD ID: DZJ
Number of entries in BioLiP: 2
Chemical formula: C17 H11 Cl N2 O2 S
InChI: InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2
InChIKey: LTTZBQUWRGBLKU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O
CACTVS 3.385OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34
ACDLabs 12.01c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl
Name:3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
ChEMBL: CHEMBL4207669
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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