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- ChemComp-N5A: 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: N5A
NameName: 5'-N-[(2-amino)ethyl carboxamido] adenosine
Synonyms: (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE

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Chemical information

Composition
Formula: C12H17N7O4 / Number of atoms: 40 / Formula weight: 323.308 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: N5A
History
Create componentJun 26, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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=C(NCCN)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341NCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCN)O)O)N

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SMILES CANONICAL

CACTVS 3.341NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCN)O)O)N

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InChI

InChI 1.03InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1

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InChIKey

InChI 1.03XZUQLQNOMFGRFJ-FLNNQWSLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S,4R,5R)-N-(2-aminoethyl)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
OpenEye OEToolkits 1.5.0(2S,3S,4R,5R)-N-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolane-2-carboxamide

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PDB entries

Showing all 2 items

PDB-2hch:
N-Domain Of Grp94 In Complex With the Novel Ligand N-(2-amino)ethyl Carboxyamido Adenosine

PDB-6cyh:
Hsp90-alpha N-domain bound to NEACA

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