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- ChemComp-HR4: (2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-pur... -

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Basic information

EntryDatabase: PDB chemical components / ID: HR4
NameName: (2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide

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Chemical information

Composition
Formula: C17H17FN5O5PS2 / Number of atoms: 48 / Formula weight: 485.45 / Formal charge: 0
Others

4mh0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HR4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MH0
History
Create componentSep 12, 2013
Initial releaseSep 3, 2014
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Fc1ccc(cc1)CSc3nc2c(ncnc2n3C5OC4COP(=O)(OC4C5O)S)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O)c(SCc5ccc(F)cc5)nc12
OpenEye OEToolkits 1.7.6c1cc(ccc1CSc2nc3c(ncnc3n2C4C(C5C(O4)COP(=O)(O5)S)O)N)F

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccc(F)cc5)nc12
OpenEye OEToolkits 1.7.6c1cc(ccc1CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@H]5[C@H](O4)CO[P@@](=O)(O5)S)O)N)F

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InChI

InChI 1.03InChI=1S/C17H17FN5O5PS2/c18-9-3-1-8(2-4-9)6-31-17-22-11-14(19)20-7-21-15(11)23(17)16-12(24)13-10(27-16)5-26-29(25,30)28-13/h1-4,7,10,12-13,16,24H,5-6H2,(H,25,30)(H2,19,20,21)/t10-,12-,13-,16-,29+/m1/s1

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InChIKey

InChI 1.03HQPHMVRGPVFPCD-BVGSDMBWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
OpenEye OEToolkits 1.7.6(2S,4aR,6R,7R,7aS)-6-[6-azanyl-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-2-oxidanylidene-2-sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

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PDB entries

Showing all 1 items

PDB-4mh0:
Selective activation of Epac1 and Epac2

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