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- ChemComp-T96: N-[(4-aminophenyl)methyl]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: T96
NameName: N-[(4-aminophenyl)methyl]adenosine

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Chemical information

Composition
Formula: C17H20N6O4 / Number of atoms: 47 / Formula weight: 372.379 / Formal charge: 0
Others

8cxu

Type: non-polymer / PDB classification: HETAIN / Three letter code: T96 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CXU
History
Create componentJul 20, 2022
Initial releaseJan 11, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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 12.01Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
CACTVS 3.385Nc1ccc(CNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(CNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N

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InChI

InChI 1.06InChI=1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.06PMUVNAUPWLXPSA-LSCFUAHRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-aminophenyl)methyl]adenosine
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{S},5~{R})-2-[6-[(4-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-8cxu:
CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 2

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