BioLiP

PDB

BioLiP

PDB CCD ID:

28X

Number of entries in BioLiP:

Chemical formula:

C8 H18 N O8 P

InChI:

InChI=1S/C8H18NO8P/c1-5(7(9)8(12)13)17-18(14,15)16-3-2-6(11)4-10/h5-7,10-11H,2-4,9H2,1H3,(H,12,13)(H,14,15)/t5-,6-,7+/m1/s1

InChIKey:

ANWNUXMSYHAJDP-QYNIQEEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(N)C(OP(=O)(OCCC(O)CO)O)C
OpenEye OEToolkits 1.7.6	CC(C(C(=O)O)N)OP(=O)(O)OCCC(CO)O
OpenEye OEToolkits 1.7.6	C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)OCC[C@H](CO)O
CACTVS 3.385	C[C@@H](O[P](O)(=O)OCC[C@@H](O)CO)[C@H](N)C(O)=O
CACTVS 3.385	C[CH](O[P](O)(=O)OCC[CH](O)CO)[CH](N)C(O)=O

Name:

O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphoryl]-L-threonine

ZINC:

ZINC000098208114

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).