Chemical Components in the PDB

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QSQ : Summary

Code

QSQ

One-letter code

A

Molecule name

[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite

Formula

C11 H13 F3 N5 O6 P

Formal charge

0

Molecular weight

399.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](COP(O)O)[CH](O)[CH]3OC(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(O)O)O)OC(F)(F)F)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)O)[C@@H](O)[C@H]3OC(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(O)O)O)OC(F)(F)F)N

IUPAC InChI

InChI=1S/C11H13F3N5O6P/c12-11(13,14)25-7-6(20)4(1-23-26(21)22)24-10(7)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-22H,1H2,(H2,15,16,17)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

QTJSXSSMPAZFOY-KQYNXXCUSA-N
QSQ

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2020-07-31

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned