Chemical Components in the PDB

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DJF : Summary

Code

DJF

One-letter code

X

Molecule name

[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate

Formula

C20 H24 B N5 O10 P

Formal charge

-1

Molecular weight

536.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cccc(OCCCO)c56)O[CH]34
SMILES OpenEye OEToolkits 1.7.6 [B-]12(c3c(cccc3OCCCO)CO1)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
Canonical SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6cccc(OCCCO)c56)O[C@@H]34
Canonical SMILES OpenEye OEToolkits 1.7.6 [B-]12(c3c(cccc3OCCCO)CO1)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O

IUPAC InChI

InChI=1S/C20H22BN5O9P/c22-18-15-19(24-9-23-18)26(10-25-15)20-17-16(13(33-20)8-32-36(28)29)34-21(35-17)14-11(7-31-21)3-1-4-12(14)30-6-2-5-27/h1,3-4,9-10,13,16-17,20,27H,2,5-8H2,(H2,22,23,24)/q-1/t13-,16-,17-,20-,21+/m1/s1

IUPAC InChI key

QAJGLUMMRUEBOV-PGBNIQHZSA-N
DJF

wwPDB Information

Atom count

61 (37 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-21

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned