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- ChemComp-SZ4: 1-(3-methoxyphenyl)methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: SZ4
NameName: 1-(3-methoxyphenyl)methanamine

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Chemical information

Composition
Formula: C8H11NO / Number of atoms: 21 / Formula weight: 137.179 / Formal charge: 0
Others

3ati

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SZ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ATI
History
Create componentJan 31, 2011
Modify aromatic flagJun 4, 2011
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 12.01O(c1cc(ccc1)CN)C
CACTVS 3.370COc1cccc(CN)c1
OpenEye OEToolkits 1.7.0COc1cccc(c1)CN

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SMILES CANONICAL

CACTVS 3.370COc1cccc(CN)c1
OpenEye OEToolkits 1.7.0COc1cccc(c1)CN

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InChI

InChI 1.03InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3

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InChIKey

InChI 1.03GRRIMVWABNHKBX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-methoxyphenyl)methanamine
OpenEye OEToolkits 1.7.0(3-methoxyphenyl)methanamine

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PDB entries

Showing all 6 items

PDB-3ati:
Crystal structure of trypsin complexed with (3-methoxyphenyl)methanamine

PDB-3rxd:
Crystal structure of Trypsin complexed with (3-methoxyphenyl)methanamine

PDB-3rxs:
Crystal structure of Trypsin complexed with (3-methoxyphenyl)methanamine (F04 and A06, cocktail experiment)

PDB-3rxt:
Crystal structure of Trypsin complexed with (3-methoxyphenyl)methanamin (F04 and F03, cocktail experiment)

PDB-6yhg:
Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a)

PDB-8xdd:
Cryo-EM structure of human urea transporter A2.

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