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BioLiP

PDB CCD ID: FWF
Number of entries in BioLiP: 38
Chemical formula: C24 H36 N2 O4 S2
InChI: InChI=1S/C24H36N2O4S2/c1-17(2)31(27,28)25-15-19(5)21-7-11-23(12-8-21)24-13-9-22(10-14-24)20(6)16-26-32(29,30)18(3)4/h7-14,17-20,25-26H,15-16H2,1-6H3/t19-,20-/m0/s1
InChIKey: HGLQSTHVRKGLQP-PMACEKPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C(C)CNS(=O)(=O)C(C)C
CACTVS 3.385CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)[CH](C)CN[S](=O)(=O)C(C)C
ACDLabs 12.01O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2)C)C(C)C
OpenEye OEToolkits 1.9.2C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CNS(=O)(=O)C(C)C
CACTVS 3.385CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](=O)(=O)C(C)C
Name:N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
ZINC: ZINC000098208908
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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