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BioLiP

PDB CCD ID: U1D
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N2 O2 S
InChI: InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)
InChIKey: DNSKRZJUSJXMPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NNC(=O)c1cc2c(s1)CCCC2
CACTVS 3.385CC(=O)NNC(=O)c1sc2CCCCc2c1
ACDLabs 12.01N(NC(C)=O)C(c2cc1CCCCc1s2)=O
Name:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
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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