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- ChemComp-FKX: 3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: FKX
NameName: 3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

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Chemical information

Composition
Formula: C12H14N2O3 / Number of atoms: 31 / Formula weight: 234.251 / Formal charge: 0
Others

8tic

Type: non-polymer / PDB classification: HETAIN / Three letter code: FKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8TIC
History
Create componentJul 20, 2023
Initial releaseDec 6, 2023
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)c1ccc2NC(=O)N(CC(C)C)c2c1
CACTVS 3.385CC(C)CN1C(=O)Nc2ccc(cc12)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CN1c2cc(ccc2NC1=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CN1C(=O)Nc2ccc(cc12)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CN1c2cc(ccc2NC1=O)C(=O)O

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InChI

InChI 1.06InChI=1S/C12H14N2O3/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)

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InChIKey

InChI 1.06LBPMNHWGWCEKQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
OpenEye OEToolkits 2.0.73-(2-methylpropyl)-2-oxidanylidene-1~{H}-benzimidazole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-8tic:
Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 1

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