BioLiP

PDB

BioLiP

PDB CCD ID:

8XW

Number of entries in BioLiP:

Chemical formula:

C14 H21 O4 P S

InChI:

InChI=1S/C14H21O4PS/c1-12(15)20-11-14(19(16,17)18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H2,16,17,18)/t14-/m1/s1

InChIKey:

BAPUELVGVSGCDR-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O
CACTVS 3.385	CC(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6	CC(=O)SCC(CCCCc1ccccc1)P(=O)(O)O
CACTVS 3.385	CC(=O)SC[C@@H](CCCCc1ccccc1)[P](O)(O)=O

Name:

[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-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).