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BioLiP

PDB CCD ID: ZBH
Number of entries in BioLiP: 0
Chemical formula: C10 H14 N2 O S
InChI: InChI=1S/C10H14N2OS/c1-6-12-9-7(10(13)11-2)4-3-5-8(9)14-6/h7H,3-5H2,1-2H3,(H,11,13)/t7-/m0/s1
InChIKey: VHNBWPBVIQVVTE-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2c(s1)CCC[C@@H]2C(=O)NC
CACTVS 3.385CNC(=O)[CH]1CCCc2sc(C)nc12
OpenEye OEToolkits 2.0.7Cc1nc2c(s1)CCCC2C(=O)NC
CACTVS 3.385CNC(=O)[C@H]1CCCc2sc(C)nc12
ACDLabs 12.01CNC(=O)C1CCCc2sc(C)nc21
Name:(4S)-N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
ZINC: ZINC000170689220
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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