BioLiP

PDB

BioLiP

PDB CCD ID:

PSK

Number of entries in BioLiP:

Chemical formula:

C7 H15 O4 P

InChI:

InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1

InChIKey:

UXHVQAJQXZWLAW-RITPCOANSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC[C@@H]([C@@H](C)C(=O)C[P@@H](=O)O)O
ACDLabs 10.04	O=C(C(C(O)CC)C)CP(=O)O
OpenEye OEToolkits 1.5.0	CCC(C(C)C(=O)CP(=O)O)O
CACTVS 3.341	CC[CH](O)[CH](C)C(=O)C[PH](O)=O
CACTVS 3.341	CC[C@H](O)[C@@H](C)C(=O)C[P@H](O)=O

Name:

[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID

DrugBank:

DB08431

ZINC:

ZINC000053683157

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).