BioLiP

PDB

BioLiP

PDB CCD ID:

UGN

Number of entries in BioLiP:

Chemical formula:

C15 H24 N2 O2 S

InChI:

InChI=1S/C15H24N2O2S/c1-13(2)12-16-8-10-17(11-9-16)20(18,19)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3

InChIKey:

VDISKSVXKJQHCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(C)C
CACTVS 3.385	CC(C)CN1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2

Name:

1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine

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).