BioLiP

PDB

BioLiP

PDB CCD ID:

0IC

Number of entries in BioLiP:

Chemical formula:

C18 H23 N O6 S Se Te

InChI:

InChI=1S/C18H23NO6SSeTe/c1-23-16-8-15(9-17(24-2)18(16)25-3)28-11-12(20)10-27-14-6-4-13(5-7-14)26(19,21)22/h4-9,12,20H,10-11H2,1-3H3,(H2,19,21,22)/t12-/m0/s1

InChIKey:

WMOBOLCMHUIFRY-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc([Te]C[CH](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC
CACTVS 3.385	COc1cc([Te]C[C@@H](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)[Te]CC(C[Se]c2ccc(cc2)S(=O)(=O)N)O
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)[Te]C[C@H](C[Se]c2ccc(cc2)S(=O)(=O)N)O

Name:

4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide;
4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)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).