Chemical Components in the PDB

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MFT : Summary

Code

MFT

One-letter code

X

Molecule name

3-methylthymidine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methylthymidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.0 [(2R,3S,5R)-5-(3,5-dimethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H17 N2 O8 P

Formal charge

0

Molecular weight

336.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C(=C1)C)C)CC2O
SMILES CACTVS 3.370 CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.7.0 CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12(2)10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,3,5H2,1-2H3,(H2,17,18,19)/t7-,8+,9+/m0/s1

IUPAC InChI key

NTZJWSXYZFTRBM-DJLDLDEBSA-N
MFT

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned