BioLiP

PDB

BioLiP

PDB CCD ID:

VGT

Number of entries in BioLiP:

Chemical formula:

C15 H17 N O3 S2 Se

InChI:

InChI=1S/C15H17NO3S2Se/c16-21(18,19)14-8-6-13(7-9-14)20-10-12(17)11-22-15-4-2-1-3-5-15/h1-9,12,17H,10-11H2,(H2,16,18,19)/t12-/m1/s1

InChIKey:

QKCBBWIKTLMXPY-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[Se]C[C@@H](CSc2ccc(cc2)S(=O)(=O)N)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[Se]CC(CSc2ccc(cc2)S(=O)(=O)N)O
CACTVS 3.385	N[S](=O)(=O)c1ccc(SC[CH](O)C[Se]c2ccccc2)cc1
CACTVS 3.385	N[S](=O)(=O)c1ccc(SC[C@@H](O)C[Se]c2ccccc2)cc1

Name:

4-((2-hydroxy-3-(phenylselanyl)propyl)thio)benzenesulfonamide

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).