Chemical Components in the PDB

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NQ4 : Summary

Code

NQ4

One-letter code

X

Molecule name

[[(2~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(2~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C9 H16 N3 O12 P3

Formal charge

0

Molecular weight

451.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 2.0.7 C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[C@@H]2CC[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

IUPAC InChI

InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m1/s1

IUPAC InChI key

ARLKCWCREKRROD-SVRRBLITSA-N
NQ4

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-23

Last modified at

2019-07-19

Status

Released

Obsoleted

Not Assigned