Chemical Components in the PDB

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G5J : Summary

Code

G5J

One-letter code

X

Molecule name

5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
OpenEye OEToolkits 2.0.6 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [methoxy(oxidanyl)phosphoryl] hydrogen phosphate

Formula

C11 H18 N5 O14 P3

Formal charge

0

Molecular weight

537.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(=NC(c2c(n(C1OC(C(O)C1O)COP(O)(=O)OP(O)(=O)OP(=O)(O)OC)cn2)N3)=O)N
SMILES CACTVS 3.385 CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23
SMILES OpenEye OEToolkits 2.0.6 COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2NC(=NC3=O)N)O)O
Canonical SMILES CACTVS 3.385 CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23
Canonical SMILES OpenEye OEToolkits 2.0.6 COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2NC(=NC3=O)N)O)O

IUPAC InChI

InChI=1S/C11H18N5O14P3/c1-26-31(20,21)29-33(24,25)30-32(22,23)27-2-4-6(17)7(18)10(28-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

DJZJYVFASQUZKQ-KQYNXXCUSA-N
G5J

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-07

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned