BioLiP

PDB

BioLiP

PDB CCD ID:

DHJ

Number of entries in BioLiP:

Chemical formula:

C7 H11 O7 P

InChI:

InChI=1S/C7H11O7P/c8-5(3-7(11)12)4-15(13,14)2-1-6(9)10/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

InChIKey:

YKFFQOHPUCXFLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(C[P@](=O)(CC(=O)CC(=O)O)O)C(=O)O
CACTVS 3.341	OC(=O)CC[P@](O)(=O)CC(=O)CC(O)=O
OpenEye OEToolkits 1.5.0	C(CP(=O)(CC(=O)CC(=O)O)O)C(=O)O
ACDLabs 10.04	O=C(O)CCP(=O)(O)CC(=O)CC(=O)O
CACTVS 3.341	OC(=O)CC[P](O)(=O)CC(=O)CC(O)=O

Name:

4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC ACID;
4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC 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).