Chemical Components in the PDB

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G5Q : Summary

Code

G5Q

One-letter code

X

Molecule name

5'-O-(N-(L-aspartyl)-sulfamoyl)N3-methyluridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid

Formula

C14 H20 N4 O11 S

Formal charge

0

Molecular weight

452.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(O)=O)[CH](O)[CH]2O)C1=O
SMILES OpenEye OEToolkits 2.0.6 CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O
Canonical SMILES CACTVS 3.385 CN1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(O)=O)[C@@H](O)[C@H]2O)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O

IUPAC InChI

InChI=1S/C14H20N4O11S/c1-17-8(19)2-3-18(14(17)25)13-11(23)10(22)7(29-13)5-28-30(26,27)16-12(24)6(15)4-9(20)21/h2-3,6-7,10-11,13,22-23H,4-5,15H2,1H3,(H,16,24)(H,20,21)/t6-,7+,10+,11+,13+/m0/s1

IUPAC InChI key

ICPNIEAOMPRPLI-MQZAXFGZSA-N
G5Q

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-29

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned