Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EOI : Summary

Code

EOI

One-letter code

X

Molecule name

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-sulfanyl-phosphoryl] phosphono hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-sulfanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C9 H16 N5 O9 P3 S

Formal charge

0

Molecular weight

463.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Cn1cnc2c(N)ncnc12)OC[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(Cn1cnc2c1ncnc2N)OCP(=O)(OP(=O)(O)OP(=O)(O)O)S
Canonical SMILES CACTVS 3.385 C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](Cn1cnc2c1ncnc2N)OC[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S

IUPAC InChI

InChI=1S/C9H16N5O9P3S/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)21-5-24(15,27)22-26(19,20)23-25(16,17)18/h3-4,6H,2,5H2,1H3,(H,15,27)(H,19,20)(H2,10,11,12)(H2,16,17,18)/t6-,24-/m1/s1

IUPAC InChI key

BMDSOWJDBWVWQG-FMWWOLKHSA-N
EOI

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

2014-01-31

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned