BioLiP

PDB

BioLiP

PDB CCD ID:

6O9

Number of entries in BioLiP:

Chemical formula:

C12 H24 N O8 P

InChI:

InChI=1S/C12H24NO8P/c1-3-4-5-12(15)18-8-11(21-10(2)14)9-20-22(16,17)19-7-6-13/h11H,3-9,13H2,1-2H3,(H,16,17)/t11-/m0/s1

InChIKey:

PLBNSCVUDWCBFD-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(C)=O
OpenEye OEToolkits 2.0.4	CCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)C
CACTVS 3.385	CCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(C)=O
OpenEye OEToolkits 2.0.4	CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)C
ACDLabs 12.01	NCCOP(=O)(O)OCC(COC(CCCC)=O)OC(=O)C

Name:

(2S)-2-(acetyloxy)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propyl pentanoate

ZINC:

ZINC000584904807

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).