Chemical Components in the PDB

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TA3 : Summary

Code

TA3

One-letter code

T

Molecule name

(4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,5R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-1,3-diazabicyclo[2.2.0]hexan-2-one
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-[(3R,4S)-3-methyl-6-oxo-1,5-diazabicyclo[2.2.0]hexan-5-yl]oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H17 N2 O7 P

Formal charge

0

Molecular weight

308.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1CC(C1N2C3OC(C(O)C3)COP(=O)(O)O)C
SMILES CACTVS 3.341 C[CH]1CN2[CH]1N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=O
SMILES OpenEye OEToolkits 1.5.0 CC1CN2C1N(C2=O)C3CC(C(O3)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 C[C@@H]1CN2[C@H]1N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CN2[C@H]1N(C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H17N2O7P/c1-5-3-11-9(5)12(10(11)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h5-9,13H,2-4H2,1H3,(H2,15,16,17)/t5-,6+,7-,8-,9+/m1/s1

IUPAC InChI key

TXQJFYDCAIBOMW-WUNNTHRKSA-N
TA3

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2006-10-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned