Chemical Components in the PDB

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5PQ : Summary

Code

5PQ

One-letter code

X

Molecule name

3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione

Formula

C15 H17 N6 O7

Formal charge

1

Molecular weight

393.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[n+]1cn([CH]2O[CH](CNC3=C(O)C(=O)C3=O)[CH](O)[CH]2O)c4N=C(N)NC(=O)c14
SMILES OpenEye OEToolkits 2.0.4 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CNC4=C(C(=O)C4=O)O)O)O
Canonical SMILES CACTVS 3.385 C[n+]1cn([C@@H]2O[C@H](CNC3=C(O)C(=O)C3=O)[C@@H](O)[C@H]2O)c4N=C(N)NC(=O)c14
Canonical SMILES OpenEye OEToolkits 2.0.4 C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC4=C(C(=O)C4=O)O)O)O

IUPAC InChI

InChI=1S/C15H16N6O7/c1-20-3-21(12-6(20)13(27)19-15(16)18-12)14-11(26)7(22)4(28-14)2-17-5-8(23)10(25)9(5)24/h3-4,7,11,14,22,26H,2H2,1H3,(H4-,16,17,18,19,23,24,25,27)/p+1/t4-,7-,11-,14-/m1/s1

IUPAC InChI key

WRZJZJPEHQGNLE-CZCBHZRKSA-O
5PQ

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-04

Last modified at

2016-09-02

Status

Released

Obsoleted

Not Assigned