BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8U

Number of entries in BioLiP:

Chemical formula:

C13 H14 N O5 P S

InChI:

InChI=1S/C13H14NO5PS/c15-11-4-2-1-3-10(11)13(20(17,18)19)14-12(16)7-9-5-6-21-8-9/h1-6,8,13,15H,7H2,(H,14,16)(H2,17,18,19)/t13-/m0/s1

InChIKey:

MGEYOJAOHCRYME-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(NC(=O)Cc2ccsc2)P(=O)(O)O)O
CACTVS 3.385	Oc1ccccc1[CH](NC(=O)Cc2cscc2)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)[C@H](NC(=O)Cc2ccsc2)P(=O)(O)O)O
CACTVS 3.385	Oc1ccccc1[C@@H](NC(=O)Cc2cscc2)[P](O)(O)=O

Name:

[(~{R})-(2-hydroxyphenyl)-(2-thiophen-3-ylethanoylamino)methyl]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).