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- ChemComp-C8M: 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8M
NameName: 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid
Synonyms: 5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine

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Chemical information

Composition
Formula: C15H23N7O4 / Number of atoms: 49 / Formula weight: 365.388 / Formal charge: 0
Others

3dz4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DZ4
History
Create componentJul 31, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(N)CCN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O
CACTVS 3.341CN(CCC(N)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCC(=O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341CN(CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
OpenEye OEToolkits 1.5.0Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCC(=O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C15H23N7O4/c1-7-20-10-13(17)18-6-19-14(10)22(7)15-12(25)11(24)8(26-15)5-21(2)4-3-9(16)23/h6,8,11-12,15,24-25H,3-5H2,1-2H3,(H2,16,23)(H2,17,18,19)/t8-,11-,12-,15-/m1/s1

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InChIKey

InChI 1.03MAQWABZHWBDHHD-PMXXHBEXSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamide (non-preferred name)
OpenEye OEToolkits 1.5.03-[[(2R,3S,4R,5R)-5-(6-amino-8-methyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-amino]propanamide

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PDB entries

Showing all 1 items

PDB-3dz4:
Human AdoMetDC with 5'-[(2-carboxamidoethyl)methylamino]-5'-deoxy-8-methyladenosine

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