BioLiP

PDB

BioLiP

PDB CCD ID:

TAE

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O8 P2

InChI:

InChI=1S/C9H14N2O8P2/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-20(14,15)19-21(16,17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,10,12,13)(H2,16,17,18)/b3-2+

InChIKey:

XCVLZXXLVNRCHX-NSCUHMNNSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC1=CN(C/C=C/C[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O
OpenEye OEToolkits 1.6.1	CC1=CN(C(=O)NC1=O)CC=CCP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.6.1	CC1=CN(C(=O)NC1=O)C\C=C\C[P@](=O)(O)OP(=O)(O)O
CACTVS 3.352	CC1=CN(CC=CC[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O

Name:

N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE

ZINC:

ZINC000098209441

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).