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BioLiP

PDB CCD ID: R1F
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N O3 S2
InChI: InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
InChIKey: ZXJJZPNUOZSZBU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1(C)N([O])C(C)(C)C(=C1CS[S](C)(=O)=O)c2ccccc2
OpenEye OEToolkits 1.7.6CC1(C(=C(C(N1[O])(C)C)c2ccccc2)CSS(=O)(=O)C)C
ACDLabs 12.01ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C
Name:S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
DrugBank: DB08456
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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