ChemComp-FHA: 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphory...

Basic information

• Entry: Database: PDB chemical components / ID: FHA
• Name: Name: 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine

Chemical information

Composition

Formula: C₁₁H₁₇FN₅O₁₁P₃ / Number of atoms: 48 / Formula weight: 507.199 / Formal charge: 0

Others

3tfs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FHA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TFS

History

Create component	Sep 7, 2011

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Details

SMILES

• ACDLabs 12.01: O=P(O)(O)OP(=O)(O)C(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
• 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
• 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

SMILES CANONICAL

• 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
• 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

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: HAJKJTDYTZCDDL-LLVCWYDASA-N

SYSTEMATIC NAME

• 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

PDB entries

Showing all 1 items

PDB-3tfs:
Ternary complex structure of DNA polymerase beta with a gapped DNA substrate and a, b dAMP(CFH)PP in the active site: Stereoselective binding of (S) isomer