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BioLiP

PDB CCD ID: EHB
Number of entries in BioLiP: 4
Chemical formula: C12 H13 N O2 S
InChI: InChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3/b12-6-
InChIKey: GCSZJMUFYOAHFY-SDQBBNPISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCN1C(Sc2ccc(O)cc12)=CC(C)=O
OpenEye OEToolkits 1.7.0CCN1c2cc(ccc2SC1=CC(=O)C)O
ACDLabs 12.01O=C(\C=C2/Sc1ccc(O)cc1N2CC)C
OpenEye OEToolkits 1.7.0CCN\1c2cc(ccc2S/C1=C\C(=O)C)O
CACTVS 3.370CCN1\C(Sc2ccc(O)cc12)=C\C(C)=O
Name:(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one
ChEMBL: CHEMBL1232500
ZINC: ZINC000058626729
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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