BioLiP

PDB

BioLiP

PDB CCD ID:

TZD

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O8 P2 S

InChI:

InChI=1S/C12H18N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)

InChIKey:

ZGJUYGIRPQSCFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1SC(=C(N1Cc2c(nc(nc2)C)N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341	Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1
OpenEye OEToolkits 1.5.0	Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=O)(O)O)C
CACTVS 3.341	Cc1ncc(CN2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1
OpenEye OEToolkits 1.5.0	Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCOP(=O)(O)OP(=O)(O)O)C

Name:

2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
THIAMIN THIAZOLONE DIPHOSPHATE

ChEMBL:

CHEMBL403021

ZINC:

ZINC000013540298

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).