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BioLiP

PDB CCD ID: VGT
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N O3 S2 Se
InChI: InChI=1S/C15H17NO3S2Se/c16-21(18,19)14-8-6-13(7-9-14)20-10-12(17)11-22-15-4-2-1-3-5-15/h1-9,12,17H,10-11H2,(H2,16,18,19)/t12-/m1/s1
InChIKey: QKCBBWIKTLMXPY-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[Se]C[C@@H](CSc2ccc(cc2)S(=O)(=O)N)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[Se]CC(CSc2ccc(cc2)S(=O)(=O)N)O
CACTVS 3.385N[S](=O)(=O)c1ccc(SC[CH](O)C[Se]c2ccccc2)cc1
CACTVS 3.385N[S](=O)(=O)c1ccc(SC[C@@H](O)C[Se]c2ccccc2)cc1
Name:4-((2-hydroxy-3-(phenylselanyl)propyl)thio)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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