Chemical Components in the PDB

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N79 : Summary

Code

N79

One-letter code

A

Molecule name

[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)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 1.9.2 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)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

C17 H18 B N5 O8 P

Formal charge

-1

Molecular weight

462.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6ccccc56)O[CH]34
SMILES OpenEye OEToolkits 1.9.2 [B-]12(c3ccccc3CO1)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6ccccc56)O[C@@H]34
Canonical SMILES OpenEye OEToolkits 1.9.2 [B-]12(c3ccccc3CO1)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O

IUPAC InChI

InChI=1S/C17H18BN5O8P/c19-15-12-16(21-7-20-15)23(8-22-12)17-14-13(11(29-17)6-28-32(24,25)26)30-18(31-14)10-4-2-1-3-9(10)5-27-18/h1-4,7-8,11,13-14,17H,5-6H2,(H2,19,20,21)(H2,24,25,26)/q-1/t11-,13-,14-,17-,18+/m1/s1

IUPAC InChI key

WVTCQRMVQMUXKS-LBTDBDNISA-N
N79

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Ribonucleotide

Type description

non-polymer

Type code

Is modified

Yes

Standard parent

A

Defined at

2012-04-24

Last modified at

2019-05-06

Status

Released

Obsoleted

Not Assigned