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BioLiP

PDB CCD ID: R7A
Number of entries in BioLiP: 1
Chemical formula: C10 H17 Br N O3 S2
InChI: InChI=1S/C10H18BrNO3S2/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3
InChIKey: KUZFUMWORONOQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(C(=C(C(N1[O])(C)C)Br)CSS(=O)(=O)C)C
CACTVS 3.370CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O
ACDLabs 12.01BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O)C
Name:S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
ZINC: ZINC000022053337
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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