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BioLiP

PDB CCD ID: CT7
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Cl N4 O2 S
InChI: InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
InChIKey: LVNXHNRYPADEAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl
CACTVS 3.341C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1
Name:(5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
DrugBank: DB02963
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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