Chemical Components in the PDB

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R5I : Summary

Code

R5I

One-letter code

X

Molecule name

inosine diphosphate ribose

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Formula

C15 H22 N4 O15 P2

Formal charge

0

Molecular weight

560.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N=CNC2=O
Canonical SMILES CACTVS 3.385 O[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC=Nc34)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N=CNC2=O

IUPAC InChI

InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

IUPAC InChI key

GKBLKKRZILWFNP-KEOHHSTQSA-N
R5I

wwPDB Information

Atom count

58 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-18

Last modified at

2018-11-23

Status

Released

Obsoleted

Not Assigned