Chemical Components in the PDB

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B9X : Summary

Code

B9X

One-letter code

X

Molecule name

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate

Formula

C17 H26 N5 O9 P

Formal charge

0

Molecular weight

475.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOCCOCCC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.6 CCOCCOCCC(=O)OC1CC(OC1COP(=O)(O)O)n2cnc3c2ncnc3N
Canonical SMILES CACTVS 3.385 CCOCCOCCC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOCCOCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c2ncnc3N

IUPAC InChI

InChI=1S/C17H26N5O9P/c1-2-27-5-6-28-4-3-14(23)31-11-7-13(30-12(11)8-29-32(24,25)26)22-10-21-15-16(18)19-9-20-17(15)22/h9-13H,2-8H2,1H3,(H2,18,19,20)(H2,24,25,26)/t11-,12+,13+/m0/s1

IUPAC InChI key

YOZZSXDAZQISJN-YNEHKIRRSA-N
B9X

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-14

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned