BioLiP

PDB

BioLiP

PDB CCD ID:

UWH

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O4 S

InChI:

InChI=1S/C14H20N2O4S/c1-20-11-10-15-6-8-16(9-7-15)21(18,19)14-4-2-13(12-17)3-5-14/h2-5,12H,6-11H2,1H3

InChIKey:

BLJXFQSWMIPUOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O
CACTVS 3.385	COCCN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2

Name:

4-[4-(2-methoxyethyl)piperazin-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).