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- ChemComp-3AM: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3AM
NameName: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Synonyms: 3'-AMP

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Chemical information

Composition
Formula: C10H14N5O7P / Number of atoms: 37 / Formula weight: 347.221 / Formal charge: 0
Others

3c0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3AM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C0G
History
Create componentJan 23, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3O)CO
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03LNQVTSROQXJCDD-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-adenylic acid
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

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