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- ChemComp-N6S: (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: N6S
NameName: (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate
Synonyms: (2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphi

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Chemical information

Composition
Formula: C19H22N5O6P / Number of atoms: 53 / Formula weight: 447.382 / Formal charge: 0
Others

3i59

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N6S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I59
History
Create componentJul 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04O=P4(OCC5OC(n2c3ncnc(NC(C)Cc1ccccc1)c3nc2)C(O)C5O4)O
CACTVS 3.341C[CH](Cc1ccccc1)Nc2ncnc3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O
OpenEye OEToolkits 1.5.0CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O4)COP(=O)(O5)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H]5CO[P@@](O)(=O)O[C@@H]5[C@H]4O
OpenEye OEToolkits 1.5.0C[C@@H](Cc1ccccc1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@@](=O)(O5)O)O

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InChI

InChI 1.03InChI=1S/C19H22N5O6P/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-15(25)16-13(29-19)8-28-31(26,27)30-16/h2-6,9-11,13,15-16,19,25H,7-8H2,1H3,(H,26,27)(H,20,21,23)/t11-,13-,15+,16-,19+/m0/s1

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InChIKey

InChI 1.03MKYZONTUKKUGCB-IQAYWSRLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
OpenEye OEToolkits 1.5.0(1S,4S,6R,7R,8R)-4-hydroxy-4-oxo-8-[6-[[(2S)-1-phenylpropan-2-yl]amino]purin-9-yl]-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol

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PDB entries

Showing all 1 items

PDB-3i59:
Crystal structure of MtbCRP in complex with N6-cAMP

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