BioLiP

PDB

BioLiP

PDB CCD ID:

2JD

Number of entries in BioLiP:

Chemical formula:

C6 H13 O7 P

InChI:

InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-/m0/s1

InChIKey:

SVZWVVFMSSSVKX-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(O)=O
OpenEye OEToolkits 1.9.2	CC(C)(COP(=O)(O)O)[C@H](C(=O)O)O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(O)=O
OpenEye OEToolkits 1.9.2	CC(C)(COP(=O)(O)O)C(C(=O)O)O
ACDLabs 12.01	O=P(OCC(C(O)C(=O)O)(C)C)(O)O

Name:

(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic acid

ZINC:

ZINC000062233261

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).