BioLiP

PDB

BioLiP

PDB CCD ID:

HI5

Number of entries in BioLiP:

Chemical formula:

C11 H23 O9 P

InChI:

InChI=1S/C11H23O9P/c1-3-5-10(12)18-7-9(20-11(13)6-4-2)8-19-21(14,15,16)17/h9,14-17H,3-8H2,1-2H3/t9-/m1/s1

InChIKey:

YBSWGBVCGAZBHG-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCC(=O)OC[C@H](CO[P](O)(O)(O)O)OC(=O)CCC
OpenEye OEToolkits 1.5.0	CCCC(=O)OCC(COP(O)(O)(O)O)OC(=O)CCC
OpenEye OEToolkits 1.5.0	CCCC(=O)OC[C@H](COP(O)(O)(O)O)OC(=O)CCC
CACTVS 3.341	CCCC(=O)OC[CH](CO[P](O)(O)(O)O)OC(=O)CCC
ACDLabs 10.04	O=C(OCC(OC(=O)CCC)COP(O)(O)(O)O)CCC

Name:

2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE

DrugBank:

DB07898

ZINC:

ZINC000033821357

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).