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- ChemComp-7Z5: 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Z5
NameName: 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid

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Chemical information

Composition
Formula: C17H19N3O3 / Number of atoms: 42 / Formula weight: 313.351 / Formal charge: 0
Others

3kvl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7Z5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KVL
History
Create componentDec 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352CCC(=O)Nc1ccc(cc1C(O)=O)N(C)Cc2cccnc2
OpenEye OEToolkits 1.7.0CCC(=O)Nc1ccc(cc1C(=O)O)N(C)Cc2cccnc2

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SMILES CANONICAL

CACTVS 3.352CCC(=O)Nc1ccc(cc1C(O)=O)N(C)Cc2cccnc2
OpenEye OEToolkits 1.7.0CCC(=O)Nc1ccc(cc1C(=O)O)N(C)Cc2cccnc2

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InChI

InChI 1.03InChI=1S/C17H19N3O3/c1-3-16(21)19-15-7-6-13(9-14(15)17(22)23)20(2)11-12-5-4-8-18-10-12/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23)

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InChIKey

InChI 1.03GXDVHWJUYDHZKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.15-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid

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PDB entries

Showing all 1 items

PDB-3kvl:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 715 at 1.85A resolution

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