Chemical Components in the PDB

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1RY : Summary

Code

1RY

One-letter code

X

Molecule name

[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C8 H13 F N3 O12 P3 S

Formal charge

0

Molecular weight

487.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.7.6 C1C(OC(S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F

IUPAC InChI

InChI=1S/C8H13FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m0/s1

IUPAC InChI key

WIEOLFZNMKSGEX-NTSWFWBYSA-N
1RY

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-14

Last modified at

2014-07-11

Status

Released

Obsoleted

Not Assigned