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BioLiP

PDB CCD ID: RNN
Number of entries in BioLiP: 3
Chemical formula: C16 H28 N2 O4 S2
InChI: InChI=1S/C16H28N2O4S2/c1-13(2)23(19,20)17-11-9-15-5-7-16(8-6-15)10-12-18-24(21,22)14(3)4/h5-8,13-14,17-18H,9-12H2,1-4H3
InChIKey: FHLGMMYEKXPVSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NCCc1ccc(cc1)CCNS(=O)(=O)C(C)C)C(C)C
OpenEye OEToolkits 1.7.2CC(C)S(=O)(=O)NCCc1ccc(cc1)CCNS(=O)(=O)C(C)C
CACTVS 3.370CC(C)[S](=O)(=O)NCCc1ccc(CCN[S](=O)(=O)C(C)C)cc1
Name:N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sulfonamide
ZINC: ZINC000034056416
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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