Chemical Components in the PDB

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BFT : Summary

Code

BFT

One-letter code

X

Molecule name

S-BENZOYLTHIAMINE O-MONOPHOSPHATE

Synonyms

BENFOTIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-1,2,4-trideoxy-3-S-(phenylcarbonyl)-5-O-phosphono-3-thio-D-erythro-pentitol
OpenEye OEToolkits 1.5.0 S-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-1-phosphonooxy-pentan-3-yl] benzenecarbothioate

Formula

C19 H25 N4 O6 P S

Formal charge

0

Molecular weight

468.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCCC(SC(=O)c1ccccc1)C(N(C=O)Cc2cnc(nc2N)C)C
SMILES CACTVS 3.341 C[CH]([CH](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O
SMILES OpenEye OEToolkits 1.5.0 Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2
Canonical SMILES CACTVS 3.341 C[C@@H]([C@@H](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2

IUPAC InChI

InChI=1S/C19H25N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/t13-,17+/m0/s1

IUPAC InChI key

ZVFWYYRSRJTRQB-SUMWQHHRSA-N
BFT

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned