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BioLiP

PDB CCD ID: LE3
Number of entries in BioLiP: 3
Chemical formula: C6 H13 N O S2
InChI: InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1
InChIKey: ZWRKPZDQBQKJAE-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CS(=O)CCCCNC=S
CACTVS 3.370
OpenEye OEToolkits 1.7.2		C[S@@](=O)CCCCNC=S
ACDLabs 12.01O=S(CCCCNC=S)C
CACTVS 3.370C[S](=O)CCCCNC=S
Name:N-{4-[(R)-methylsulfinyl]butyl}thioformamide;
L-Sulforaphane, bound form
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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