Chemical Components in the PDB

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MTR : Summary

Code

MTR

One-letter code

T

Molecule name

(5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-RIBOFURANOSE-5-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1,4-anhydro-2-deoxy-1-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-(5-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H16 N O7 P

Formal charge

0

Molecular weight

305.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC2OC(C=1C=C(C(=O)NC=1)C)CC2O)(O)O
SMILES CACTVS 3.341 CC1=CC(=CNC1=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=CNC1=O)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CC1=CC(=CNC1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=CNC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9+,10+/m0/s1

IUPAC InChI key

MUWYCJQCZPFLFI-IVZWLZJFSA-N
MTR

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2003-01-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned