BioLiP

PDB

BioLiP

PDB CCD ID:

43Q

Number of entries in BioLiP:

Chemical formula:

C5 H13 O9 P2

InChI:

InChI=1S/C5H12O9P2/c1-4(2-6)5(7)3-13-16(11,12)14-15(8,9)10/h5-7H,2-3H2,1H3,(H2-,8,9,10,11,12)/p+1/t5-/m1/s1

InChIKey:

NBNBDNPPGPBHHB-RXMQYKEDSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	OP(OP(=O)(O)OCC([C+](C)CO)O)(O)=O
OpenEye OEToolkits 1.7.6	C[C+](CO)[C@@H](COP(=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.7.6	C[C+](CO)C(COP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385	C[C+](CO)[CH](O)CO[P](O)(=O)O[P](O)(O)=O
CACTVS 3.385	C[C+](CO)[C@H](O)CO[P](O)(=O)O[P](O)(O)=O

Name:

(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate

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).