Chemical Components in the PDB

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FTP : Summary

Code

FTP

One-letter code

X

Molecule name

3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM

Synonyms

TRIFLUORO-THIAMIN PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate
OpenEye OEToolkits 1.5.0 2-[3-[[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphate

Formula

C12 H13 F3 N4 O4 P S

Formal charge

-1

Molecular weight

397.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N
SMILES CACTVS 3.341 Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]
Canonical SMILES CACTVS 3.341 Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]

IUPAC InChI

InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1

IUPAC InChI key

ZIBIECXVPMYJCV-UHFFFAOYSA-M
FTP

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned