BioLiP

PDB

BioLiP

PDB CCD ID:

8XZ

Number of entries in BioLiP:

Chemical formula:

C13 H19 O4 P S

InChI:

InChI=1S/C13H19O4PS/c1-11(14)19-10-13(18(15,16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H2,15,16,17)/t13-/m1/s1

InChIKey:

YKOSPDLKXQRIKT-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O
CACTVS 3.385	CC(=O)SC[C@@H](CCCc1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6	CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O
CACTVS 3.385	CC(=O)SC[CH](CCCc1ccccc1)[P](O)(O)=O

Name:

[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid

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).