Chemical Components in the PDB

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FHA : Summary

Code

FHA

One-letter code

X

Molecule name

2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.7.2 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid

Formula

C11 H17 F N5 O11 P3

Formal charge

0

Molecular weight

507.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)C(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)[CH](F)[P](O)(=O)O[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.7.2 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(C(F)P(=O)(O)OP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)[C@H](F)[P](O)(=O)O[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)([C@H](F)[P@](=O)(O)OP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C11H17FN5O11P3/c12-11(30(21,22)28-31(23,24)25)29(19,20)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,19,20)(H,21,22)(H2,13,14,15)(H2,23,24,25)/t5-,6+,7+,11-/m0/s1

IUPAC InChI key

HAJKJTDYTZCDDL-LLVCWYDASA-N
FHA

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-07

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned