BioLiP

PDB

BioLiP

PDB CCD ID:

3S4

Number of entries in BioLiP:

Chemical formula:

C6 H13 O7 P

InChI:

InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t6-/m1/s1

InChIKey:

VWCNCYQNEAUWMQ-ZCFIWIBFSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(OC(CCO)(C)CC(=O)O)(O)O
OpenEye OEToolkits 1.7.6	C[C@@](CCO)(CC(=O)O)OP(=O)(O)O
CACTVS 3.385	C[C](CCO)(CC(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6	CC(CCO)(CC(=O)O)OP(=O)(O)O
CACTVS 3.385	C[C@@](CCO)(CC(O)=O)O[P](O)(O)=O

Name:

(3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid

ZINC:

ZINC000114243420

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).