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- ChemComp-PET: 1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE -

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Basic information

EntryDatabase: PDB chemical components / ID: PET
NameName: 1,5-di(4-amidinophenoxy)-3-oxa-pentane

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Chemical information

Composition
Formula: C18H22N4O3 / Number of atoms: 47 / Formula weight: 342.392 / Formal charge: 0
Others

166d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: PET / Model coordinates PDB-ID: 166D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O(c1ccc(cc1)C(=[N@H])N)CCOCCOc2ccc(C(=[N@H])N)cc2
CACTVS 3.341NC(=N)c1ccc(OCCOCCOc2ccc(cc2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)OCCOCCOc2ccc(cc2)C(=N)N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(OCCOCCOc2ccc(cc2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)OCCOCCOc2ccc(cc2)C(=N)N)/N

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InChI

InChI 1.03InChI=1S/C18H22N4O3/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)

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InChIKey

InChI 1.03RUGJWTYDBUIXNX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,4'-[oxybis(ethane-2,1-diyloxy)]dibenzenecarboximidamide
OpenEye OEToolkits 1.5.04-[2-[2-(4-carbamimidoylphenoxy)ethoxy]ethoxy]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-166d:
DRUG-DNA MINOR GROOVE RECOGNITION: CRYSTAL STRUCTURE OF GAMMA-OXAPENTAMIDINE COMPLEXED WITH D(CGCGAATTCGCG)2

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