BioLiP

PDB

BioLiP

PDB CCD ID:

TD4

Number of entries in BioLiP:

Chemical formula:

C6 H15 N O10 P2

InChI:

InChI=1S/C6H15NO10P2/c8-6(5-17-19(13,14)15)7(9)3-1-2-4-16-18(10,11)12/h9H,1-5H2,(H2,10,11,12)(H2,13,14,15)

InChIKey:

GZQWGEFAYHQQKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C(CCOP(=O)(O)O)CN(C(=O)COP(=O)(O)O)O
CACTVS 3.370	ON(CCCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)OCC(=O)N(O)CCCCOP(=O)(O)O

Name:

4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate

ChEMBL:

CHEMBL1236228

ZINC:

ZINC000058638510

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).