Chemical Components in the PDB

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W0U : Summary

Code

W0U

One-letter code

X

Molecule name

[(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid

Formula

C14 H22 N7 O7 P

Formal charge

0

Molecular weight

431.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)[CH](N)C(=O)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.7 CC(C(C(=O)NP(=O)(O)OCC1CC(C(O1)n2cnc3c2ncnc3N)O)N)O
Canonical SMILES CACTVS 3.385 C[C@H](O)[C@H](N)C(=O)N[P](O)(=O)OC[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)N)O

IUPAC InChI

InChI=1S/C14H22N7O7P/c1-6(22)9(15)13(24)20-29(25,26)27-3-7-2-8(23)14(28-7)21-5-19-10-11(16)17-4-18-12(10)21/h4-9,14,22-23H,2-3,15H2,1H3,(H2,16,17,18)(H2,20,24,25,26)/t6-,7-,8-,9-,14+/m0/s1

IUPAC InChI key

ATWLNPAQYPTPKC-UDFANUMJSA-N
W0U

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-24

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned