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BioLiP

PDB CCD ID: 9VZ
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N O2 S
InChI: InChI=1S/C11H15NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKey: FCNBWQFEVMWBAH-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)C1CCc2c(sc(n2)C)C1
CACTVS 3.385CCOC(=O)[C@@H]1CCc2nc(C)sc2C1
CACTVS 3.385CCOC(=O)[CH]1CCc2nc(C)sc2C1
OpenEye OEToolkits 2.0.6CCOC(=O)[C@@H]1CCc2c(sc(n2)C)C1
Name:ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
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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