Chemical Components in the PDB

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T6A : Summary

Code

T6A

One-letter code

A

Molecule name

N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE-5'-MONOPHOSPHATE

Synonyms

N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name)
OpenEye OEToolkits 1.5.0 (2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid

Formula

C15 H21 N6 O11 P

Formal charge

0

Molecular weight

492.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(O)C
SMILES CACTVS 3.341 C[CH](O)[CH](NC(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6-,7+,9-,10-,13-/m1/s1

IUPAC InChI key

BHFCEFYJTLMMEQ-DWVDDHQFSA-N
T6A

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned