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- ChemComp-5L6: N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)e... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5L6
NameName: N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine

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Chemical information

Composition
Formula: C17H25N3O / Number of atoms: 46 / Formula weight: 287.4 / Formal charge: 0
Others

5e8r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5L6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E8R
History
Create componentOct 16, 2015
Initial releaseDec 9, 2015
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 12.01c1cc(ccc1OC(C)C)c2c(cnc2)CN(CCN)C
CACTVS 3.385CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN
OpenEye OEToolkits 1.9.2CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN
OpenEye OEToolkits 1.9.2CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN

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InChI

InChI 1.03InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3

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InChIKey

InChI 1.03FMTVWAGUJRUAKE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine
OpenEye OEToolkits 1.9.2N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-5e8r:
Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae)

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