BioLiP

PDB

BioLiP

PDB CCD ID:

UVB

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O4 S

InChI:

InChI=1S/C12H15NO4S/c14-9-10-3-5-12(6-4-10)18(16,17)13-7-1-2-11(15)8-13/h3-6,9,11,15H,1-2,7-8H2/t11-/m0/s1

InChIKey:

YDKGHQGIUFOPLS-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=O)S(=O)(=O)N2CCCC(C2)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=O)S(=O)(=O)N2CCC[C@@H](C2)O
CACTVS 3.385	O[CH]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2
CACTVS 3.385	O[C@H]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2

Name:

4-[(3~{S})-3-oxidanylpiperidin-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).