Chemical Components in the PDB

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GSR : Summary

Code

GSR

One-letter code

G

Molecule name

2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-N-[(1R)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-[2-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

Formula

C18 H22 N5 O8 P

Formal charge

0

Molecular weight

467.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
SMILES CACTVS 3.341 OC[CH](NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(CO)NC2=Nc3c(ncn3C4CC(C(O4)COP(=O)(O)O)O)C(=O)N2
Canonical SMILES CACTVS 3.341 OC[C@H](NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@H](CO)NC2=Nc3c(ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)C(=O)N2

IUPAC InChI

InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12-,13+,14+/m0/s1

IUPAC InChI key

PJRDXCSKOSXVOB-IGQOVBAYSA-N
GSR

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

1999-07-08

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned