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- ChemComp-7BH: 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine -

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Basic information

EntryDatabase: PDB chemical components / ID: 7BH
NameName: 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine

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Chemical information

Composition
Formula: C17H19N5O / Number of atoms: 42 / Formula weight: 309.366 / Formal charge: 0
Others

5lyw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7BH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LYW
History
Create componentSep 29, 2016
Initial releaseAug 16, 2017
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

CACTVS 3.385Cc1ccccc1OC[CH]2CCCN2c3ncnc4nc[nH]c34
OpenEye OEToolkits 2.0.6Cc1ccccc1OCC2CCCN2c3c4c(nc[nH]4)ncn3

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1OC[C@H]2CCCN2c3ncnc4nc[nH]c34
OpenEye OEToolkits 2.0.6Cc1ccccc1OC[C@H]2CCCN2c3c4c(nc[nH]4)ncn3

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InChI

InChI 1.03InChI=1S/C17H19N5O/c1-12-5-2-3-7-14(12)23-9-13-6-4-8-22(13)17-15-16(19-10-18-15)20-11-21-17/h2-3,5,7,10-11,13H,4,6,8-9H2,1H3,(H,18,19,20,21)/t13-/m1/s1

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InChIKey

InChI 1.03SXTKECRQJMUZOI-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine

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PDB entries

Showing all 1 items

PDB-5lyw:
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-o-Tolyloxymethyl-pyrrolidin-1-yl)-9H-purine

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