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BioLiP

PDB CCD ID: TVQ
Number of entries in BioLiP: 1
Chemical formula: C5 H9 N O S2
InChI: InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3/t9-/m1/s1
InChIKey: LELAOEBVZLPXAZ-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S@@](=O)CCCN=C=S
OpenEye OEToolkits 2.0.7CS(=O)CCCN=C=S
CACTVS 3.385C[S](=O)CCCN=C=S
Name:1-isothiocyanato-3-methylsulfinyl-propane;
iberin
ZINC: ZINC000004642679
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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