Chemical Components in the PDB

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0R5 : Summary

Code

0R5

One-letter code

X

Molecule name

2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.7.6 [[(2R,3S,5R)-5-[5-[2-(4-ethynylphenyl)ethynyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C19 H19 N2 O14 P3

Formal charge

0

Molecular weight

592.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#Cc1ccc(C#C)cc1)=C2)CC3O
SMILES CACTVS 3.370 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C#C)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C#C)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C19H19N2O14P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-21(19(24)20-18(14)23)17-9-15(22)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,22H,9,11H2,(H,28,29)(H,30,31)(H,20,23,24)(H2,25,26,27)/t15-,16+,17+/m0/s1

IUPAC InChI key

NDHYKBWELLKQHS-GVDBMIGSSA-N
0R5

wwPDB Information

Atom count

57 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-26

Last modified at

2013-03-22

Status

Released

Obsoleted

Not Assigned