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- ChemComp-U7G: N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U7G
NameName: N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide

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Chemical information

Composition
Formula: C26H34N4O4S / Number of atoms: 69 / Formula weight: 498.638 / Formal charge: 0
Others

6wq5

Type: non-polymer / PDB classification: HETAIN / Three letter code: U7G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WQ5
History
Create componentApr 29, 2020
Initial releaseJun 24, 2020
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 12.01c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCCN)=O)Cc3occc3)S(N)(=O)=O
CACTVS 3.385NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccco3

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SMILES CANONICAL

CACTVS 3.385NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccco3

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InChI

InChI 1.03InChI=1S/C26H34N4O4S/c27-15-5-16-29(17-13-22-6-2-1-3-7-22)21-26(31)30(20-24-8-4-19-34-24)18-14-23-9-11-25(12-10-23)35(28,32)33/h1-4,6-12,19H,5,13-18,20-21,27H2,(H2,28,32,33)

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InChIKey

InChI 1.03UAMDHZJOGXWLGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
OpenEye OEToolkits 2.0.72-[3-azanylpropyl(2-phenylethyl)amino]-~{N}-(furan-2-ylmethyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6wq5:
Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide

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