BioLiP

PDB

BioLiP

PDB CCD ID:

UHN

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O3 S

InChI:

InChI=1S/C16H22N2O3S/c19-13-14-3-5-16(6-4-14)22(20,21)18-11-7-15(8-12-18)17-9-1-2-10-17/h3-6,13,15H,1-2,7-12H2

InChIKey:

OBIKKFYXQXDQPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=O)S(=O)(=O)N2CCC(CC2)N3CCCC3
CACTVS 3.385	O=Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)N3CCCC3

Name:

4-(4-pyrrolidin-1-ylpiperidin-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).