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- ChemComp-10T: 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 10T
NameName: 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid
Synonyms: TAK-986

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Chemical information

Composition
Formula: C19H24N2O2 / Number of atoms: 47 / Formula weight: 312.406 / Formal charge: 0
Others

3o9v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O9V
History
Create componentAug 6, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C
CACTVS 3.370CC(C)Cc1nc(C)c(C(O)=O)c(c2ccc(C)cc2)c1CN
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)c2c(c(nc(c2C(=O)O)C)CC(C)C)CN

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SMILES CANONICAL

CACTVS 3.370CC(C)Cc1nc(C)c(C(O)=O)c(c2ccc(C)cc2)c1CN
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)c2c(c(nc(c2C(=O)O)C)CC(C)C)CN

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InChI

InChI 1.03InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)

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InChIKey

InChI 1.03NOAXOYPKZRNSHN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.05-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3o9v:
Crystal Structure of Human DPP4 Bound to TAK-986

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