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BioLiP

PDB CCD ID: SD8
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N4 O2 S2
InChI: InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3
InChIKey: AQJQFCRTSWIUCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCC)c1nc(sc1)N4CCN(C2=Nc3c(SC2)cccc3)CC4
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3
Name:2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER;
SDZ 880-061
DrugBank: DB08540
ZINC: ZINC000003874949
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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