BioLiP

PDB

BioLiP

PDB CCD ID:

HE1

Number of entries in BioLiP:

Chemical formula:

C10 H13 O4 P S

InChI:

InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

InChIKey:

GHNIEXOPSISMGX-XVNBXDOJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O
CACTVS 3.341	Oc1ccccc1SCCC=C[P](O)(O)=O
ACDLabs 10.04	O=P(O)(O)/C=C/CCSc1ccccc1O
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)O)SCCC=CP(=O)(O)O
CACTVS 3.341	Oc1ccccc1SCC/C=C/[P](O)(O)=O

Name:

4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID

ChEMBL:

CHEMBL77996

DrugBank:

DB07890

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).