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BFT : Summary
Code
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BFT
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One-letter code
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X
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Molecule name
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S-BENZOYLTHIAMINE O-MONOPHOSPHATE
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Synonyms
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BENFOTIAMINE
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Systematic names
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Formula
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C19 H25 N4 O6 P S
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Formal charge
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0
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Molecular weight
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468.464 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(O)OCCC(SC(=O)c1ccccc1)C(N(C=O)Cc2cnc(nc2N)C)C |
SMILES
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CACTVS |
3.341 |
C[CH]([CH](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2 |
Canonical SMILES
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CACTVS |
3.341 |
C[C@@H]([C@@H](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2 |
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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 |
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wwPDB Information |
Atom count
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56 (31 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-07-20
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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