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- ChemComp-1X5: 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1X5
NameName: 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid

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Chemical information

Composition
Formula: C18H19N3O3 / Number of atoms: 43 / Formula weight: 325.362 / Formal charge: 0
Others

3kvj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1X5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KVJ
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 3.352CN(Cc1cccnc1)c2ccc(NC(=O)C3CC3)c(c2)C(O)=O
OpenEye OEToolkits 1.7.0CN(Cc1cccnc1)c2ccc(c(c2)C(=O)O)NC(=O)C3CC3

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SMILES CANONICAL

CACTVS 3.352CN(Cc1cccnc1)c2ccc(NC(=O)C3CC3)c(c2)C(O)=O
OpenEye OEToolkits 1.7.0CN(Cc1cccnc1)c2ccc(c(c2)C(=O)O)NC(=O)C3CC3

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InChI

InChI 1.03InChI=1S/C18H19N3O3/c1-21(11-12-3-2-8-19-10-12)14-6-7-16(15(9-14)18(23)24)20-17(22)13-4-5-13/h2-3,6-10,13H,4-5,11H2,1H3,(H,20,22)(H,23,24)

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InChIKey

InChI 1.03XLLCMCCHDIWDPC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-(cyclopropylcarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3kvj:
Crystal Structure of Human Dihydroorotate Dehydrogenase (DHODH) with Amino-Benzoic Acid Inhibitor 105 at 1.94A Resolution

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