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BioLiP

PDB CCD ID: NN2
Number of entries in BioLiP: 2
Chemical formula: C21 H18 F N3 O4 S
InChI: InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)N=C(NS2(=O)=O)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O
ACDLabs 10.04Fc3cc4C(O)=C(C2=Nc1c(cccc1)S(=O)(=O)N2)C(=O)N(c4cc3)CCC5CC5
CACTVS 3.341OC1=C(C(=O)N(CCC2CC2)c3ccc(F)cc13)C4=Nc5ccccc5[S](=O)(=O)N4
Name:1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
ChEMBL: CHEMBL372357
DrugBank: DB08278
ZINC: ZINC000100036569
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)(download the PDF file).
  • 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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