Chemical Components in the PDB

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2IU : Summary

Code

2IU

One-letter code

X

Molecule name

[[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},5~{R})-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C17 H19 N2 O15 P3

Formal charge

0

Molecular weight

584.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccccc4c3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 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(=O)NC2=O)c3oc4ccccc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C17H19N2O15P3/c20-11-6-15(32-14(11)8-30-36(26,27)34-37(28,29)33-35(23,24)25)19-7-10(16(21)18-17(19)22)13-5-9-3-1-2-4-12(9)31-13/h1-5,7,11,14-15,20H,6,8H2,(H,26,27)(H,28,29)(H,18,21,22)(H2,23,24,25)/t11-,14+,15+/m0/s1

IUPAC InChI key

VGLLIBLXYZHTBF-NILFDRSVSA-N
2IU

wwPDB Information

Atom count

56 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-21

Last modified at

2022-06-24

Status

Released

Obsoleted

Not Assigned