BioLiP

PDB

BioLiP

PDB CCD ID:

P7E

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O4 S

InChI:

InChI=1S/C13H16N2O4S/c1-11(17)14-6-8-15(9-7-14)20(18,19)13-4-2-12(10-16)3-5-13/h2-5,10H,6-9H2,1H3

InChIKey:

ADTCFJRHDRXFNB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O

Name:

4-(4-ethanoylpiperazin-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).