Chemical Components in the PDB

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CTG : Summary

Code

CTG

One-letter code

T

Molecule name

(5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5,6-dihydroxythymidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-[(5R,6S)-5,6-dihydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H17 N2 O10 P

Formal charge

0

Molecular weight

356.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(C(O)C(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O
SMILES CACTVS 3.341 C[C]1(O)[CH](O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1(C(N(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.341 C[C@@]1(O)[C@H](O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]1([C@@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C10H17N2O10P/c1-10(17)7(14)11-9(16)12(8(10)15)6-2-4(13)5(22-6)3-21-23(18,19)20/h4-6,8,13,15,17H,2-3H2,1H3,(H,11,14,16)(H2,18,19,20)/t4-,5+,6+,8-,10-/m0/s1

IUPAC InChI key

QWAYKDYQHLTLIL-LFOMBHIWSA-N
CTG

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2006-09-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned