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BioLiP

PDB CCD ID: BHY
Number of entries in BioLiP: 2
Chemical formula: C20 H28 N2 O4 S2
InChI: InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKey: ZESUARCHWPARIF-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](CNS(=O)(=O)C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CNS(=O)(=O)C
CACTVS 3.341C[C@@H](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(CNS(=O)(=O)C)c1ccc(cc1)c2ccc(cc2)C(C)CNS(=O)(=O)C
ACDLabs 10.04O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C)C)cc2)C)C
CACTVS 3.341C[CH](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[CH](C)CN[S](C)(=O)=O
Name:N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide;
(R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diyl))dimethanesulfonamide
DrugBank: DB07455
ZINC: ZINC000024962151
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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