BioLiP

PDB

BioLiP

PDB CCD ID:

8SO

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C
OpenEye OEToolkits 2.0.6	CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C
CACTVS 3.385	CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
CACTVS 3.385	CC(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, Lydia 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).