BioLiP

PDB

BioLiP

PDB CCD ID:

N1T

Number of entries in BioLiP:

Chemical formula:

C13 H19 N3 O7 P2 S

InChI:

InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)

InChIKey:

JHNXLHRDUXBCJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-]
OpenEye OEToolkits 1.5.0	Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]
CACTVS 3.341	Cc1ccc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
CACTVS 3.341	Cc1ccc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1

Name:

1'-DEAZO-THIAMIN DIPHOSPHATE

DrugBank:

DB01658

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).