Chemical Components in the PDB

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DX : Summary

Code

DX

One-letter code

X

Molecule name

[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H13 N4 O8 P

Formal charge

0

Molecular weight

348.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CN3C(=O)NC(=O)N=C23
SMILES OpenEye OEToolkits 2.0.5 C1C(C(OC1N2C=CN3C2=NC(=O)NC3=O)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CN3C(=O)NC(=O)N=C23
Canonical SMILES OpenEye OEToolkits 2.0.5 C1[C@@H]([C@H](O[C@H]1N2C=CN3C2=NC(=O)NC3=O)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H13N4O8P/c15-5-3-7(22-6(5)4-21-23(18,19)20)13-1-2-14-9(13)11-8(16)12-10(14)17/h1-2,5-7,15H,3-4H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1

IUPAC InChI key

MIJXVMWIKXUKNK-RRKCRQDMSA-N
DX

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-19

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned