BioLiP

PDB

BioLiP

PDB CCD ID:

V4E

Number of entries in BioLiP:

Chemical formula:

C12 H20 N4 O10 P3 S

InChI:

InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

InChIKey:

IWLROWZYZPNOFC-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385	Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1

Name:

Thiamine Triphosphate

ChEMBL:

CHEMBL3307173

ZINC:

ZINC000008218065

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).