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BioLiP

PDB CCD ID: TFL
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N2 O S
InChI: InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
InChIKey: NOVJJPLRUMZSDK-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3
CACTVS 3.341CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C
OpenEye OEToolkits 1.5.0C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O
Name:2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM
DrugBank: DB08615
ZINC: ZINC000038539054
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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