BioLiP

PDB

BioLiP

PDB CCD ID:

UWK

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O4 S

InChI:

InChI=1S/C13H17NO4S/c1-18-12-3-2-8-14(9-12)19(16,17)13-6-4-11(10-15)5-7-13/h4-7,10,12H,2-3,8-9H2,1H3/t12-/m1/s1

InChIKey:

LBMUPTIJLJCKCH-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	CO[C@@H]1CCCN(C1)S(=O)(=O)c2ccc(cc2)C=O
CACTVS 3.385	CO[CH]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	COC1CCCN(C1)S(=O)(=O)c2ccc(cc2)C=O

Name:

4-[(3~{R})-3-methoxypiperidin-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).