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- ChemComp-HFY: 8-{[(2-chlorophenyl)methyl]amino}adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: HFY
NameName: 8-{[(2-chlorophenyl)methyl]amino}adenosine

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Chemical information

Composition
Formula: C17H19ClN6O4 / Number of atoms: 47 / Formula weight: 406.824 / Formal charge: 0
Others

6dws

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HFY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DWS
History
Create componentJun 28, 2018
Initial releaseJul 3, 2019
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 12.01OC4C(n2c(nc1c(N)ncnc12)NCc3ccccc3Cl)OC(CO)C4O
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccccc4Cl)nc12
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)Cl

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccccc4Cl)nc12
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl

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InChI

InChI 1.03InChI=1S/C17H19ClN6O4/c18-9-4-2-1-3-8(9)5-20-17-23-11-14(19)21-7-22-15(11)24(17)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,23)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.03HXRSLQGBEUJHPP-XNIJJKJLSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-{[(2-chlorophenyl)methyl]amino}adenosine
OpenEye OEToolkits 2.0.6(2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[(2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 2 items

PDB-6dws:
Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

PDB-8d1w:
Crystal structure of Plasmodium falciparum GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

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