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BioLiP

PDB CCD ID: 8SO
Number of entries in BioLiP: 6
Chemical formula: C21 H30 N2 O4 S2
InChI: InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1
InChIKey: ULRDYYKSPCRXAJ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C
OpenEye OEToolkits 2.0.6CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C
CACTVS 3.385CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
CACTVS 3.385CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
Name:N-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
ChEMBL: CHEMBL1277001
DrugBank: DB12717
ZINC: ZINC000000593414
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)(download the PDF file).
  • 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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