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BioLiP

PDB CCD ID: TJV
Number of entries in BioLiP: 1
Chemical formula: C8 H7 N O2 S
InChI: InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)
InChIKey: YHXXBQMLJHUUJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=S)N)OCO2
CACTVS 3.385NC(=S)c1ccc2OCOc2c1
ACDLabs 12.01c2c1OCOc1ccc2C(N)=S
Name:1,3-benzodioxole-5-carbothioamide
ZINC: ZINC000000158467
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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