Chemical Components in the PDB

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EW3 : Summary

Code

EW3

One-letter code

X

Molecule name

[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H14 F N2 O8 P

Formal charge

0

Molecular weight

328.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.7 C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F
Canonical SMILES CACTVS 3.385 O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F

IUPAC InChI

InChI=1S/C9H14FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h4,6-8,14H,1-3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

QEKJBDVYKHPUGN-XVFCMESISA-N
EW3

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned