BioLiP

PDB

BioLiP

PDB CCD ID:

P6T

Number of entries in BioLiP:

Chemical formula:

C6 H14 O12 P2

InChI:

InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1

InChIKey:

XPYBSIWDXQFNMH-PQLUHFTBSA-N

SMILES:

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

Name:

1,6-di-O-phosphono-D-tagatose

ChEMBL:

CHEMBL1235115

DrugBank:

DB02512

ZINC:

ZINC000004523255

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).