BioLiP

PDB

BioLiP

PDB CCD ID:

LI5

Number of entries in BioLiP:

Chemical formula:

C7 H13 O6 P

InChI:

InChI=1S/C7H13O6P/c1-2-6(9)7(10)3-5(8)4-13-14(11)12/h5,8,14H,2-4H2,1H3,(H,11,12)/t5-/m1/s1

InChIKey:

PYYIHKXJWNSAKF-RXMQYKEDSA-N

SMILES:

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

Name:

2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE

ZINC:

ZINC000058650597

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).