BioLiP

PDB

BioLiP

PDB CCD ID:

PSX

Number of entries in BioLiP:

Chemical formula:

C7 H17 O5 P

InChI:

InChI=1S/C7H17O5P/c1-3-6(8)5(2)7(9)4-13(10,11)12/h5-9H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6+,7-/m1/s1

InChIKey:

SBJOFBHUNGKURT-DSYKOEDSSA-N

SMILES:

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

Name:

[(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID

ZINC:

ZINC000038792230

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).