BioLiP

PDB

BioLiP

PDB CCD ID:

UHQ

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O3 S

InChI:

InChI=1S/C14H20N2O3S/c1-15(2)13-7-9-16(10-8-13)20(18,19)14-5-3-12(11-17)4-6-14/h3-6,11,13H,7-10H2,1-2H3

InChIKey:

ULLUZZQSRUXOKA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O
CACTVS 3.385	CN(C)C1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2

Name:

4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde

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).