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BioLiP

PDB CCD ID: KQU
Number of entries in BioLiP: 1
Chemical formula: C13 H21 N O3 S Se2
InChI: InChI=1S/C13H21NO3SSe2/c1-2-3-8-19-9-11(15)10-20-13-6-4-12(5-7-13)18(14,16)17/h4-7,11,15H,2-3,8-10H2,1H3,(H2,14,16,17)/t11-/m1/s1
InChIKey: OQEKMFRBPRHRCV-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC[Se]CC(C[Se]c1ccc(cc1)S(=O)(=O)N)O
OpenEye OEToolkits 2.0.7CCCC[Se]C[C@H](C[Se]c1ccc(cc1)S(=O)(=O)N)O
CACTVS 3.385CCCC[Se]C[CH](O)C[Se]c1ccc(cc1)[S](N)(=O)=O
CACTVS 3.385CCCC[Se]C[C@@H](O)C[Se]c1ccc(cc1)[S](N)(=O)=O
Name:4-[(2R)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide;
4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide
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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