Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

HN0 : Summary

Code

HN0

One-letter code

G

Molecule name

2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,5R)-3-oxidanyl-5-[6-oxidanylidene-2-[[(2S,3S,5R)-5-oxidanyl-2-pentyl-oxolan-3-yl]amino]-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

Formula

C19 H30 N5 O9 P

Formal charge

0

Molecular weight

503.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n1c2N=C(NC(=O)c2nc1)NC3C(OC(O)C3)CCCCC)CC4O
SMILES CACTVS 3.370 CCCCC[CH]1O[CH](O)C[CH]1NC2=Nc3n(cnc3C(=O)N2)[CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4
SMILES OpenEye OEToolkits 1.7.6 CCCCCC1C(CC(O1)O)NC2=Nc3c(ncn3C4CC(C(O4)COP(=O)(O)O)O)C(=O)N2
Canonical SMILES CACTVS 3.370 CCCCC[C@@H]1O[C@@H](O)C[C@@H]1NC2=Nc3n(cnc3C(=O)N2)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCC[C@H]1[C@H](C[C@@H](O1)O)NC2=Nc3c(ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)C(=O)N2

IUPAC InChI

InChI=1S/C19H30N5O9P/c1-2-3-4-5-12-10(6-15(26)33-12)21-19-22-17-16(18(27)23-19)20-9-24(17)14-7-11(25)13(32-14)8-31-34(28,29)30/h9-15,25-26H,2-8H2,1H3,(H2,28,29,30)(H2,21,22,23,27)/t10-,11-,12-,13+,14+,15+/m0/s1

IUPAC InChI key

ITRPVFNWIAAYPZ-PKCACUDHSA-N
HN0

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2011-08-15

Last modified at

2012-02-20

Status

Released

Obsoleted

Not Assigned