Chemical Components in the PDB

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G5A : Summary

Code

G5A

One-letter code

X

Molecule name

5'-O-(glycylsulfamoyl)adenosine

Systematic names

ProgramVersionName
ACDLabs 11.02 5'-O-(glycylsulfamoyl)adenosine
OpenEye OEToolkits 1.6.1 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate

Formula

C12 H17 N7 O7 S

Formal charge

0

Molecular weight

403.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CN
SMILES CACTVS 3.352 NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O)O)N
Canonical SMILES CACTVS 3.352 NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)N

IUPAC InChI

InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1

IUPAC InChI key

AMWPZASLDLLQFT-JJNLEZRASA-N
G5A

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-03

Last modified at

2013-06-07

Status

Released

Obsoleted

Not Assigned