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- ChemComp-B2Z: (3-(2-FLUOROPHENYL)-N-(1-(2-OXO-2,3-DIHYDRO-1H-BENZO[D]IMIDAZOL-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: B2Z
NameName: (3-(2-fluorophenyl)-N-(1-(2-oxo-2,3-dihydro-1H-benzo[D]imidazol-5-yl)ethyl)butanamide)

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Chemical information

Composition
Formula: C19H20FN3O2 / Number of atoms: 45 / Formula weight: 341.379 / Formal charge: 0
Others

5ae1

Type: non-polymer / PDB classification: HETAIN / Three letter code: B2Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AE1
History
Create componentAug 25, 2015
Initial releaseSep 9, 2015
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

CACTVS 3.385C[CH](CC(=O)N[CH](C)c1ccc2NC(=O)Nc2c1)c3ccccc3F
OpenEye OEToolkits 1.7.6CC(CC(=O)NC(C)c1ccc2c(c1)NC(=O)N2)c3ccccc3F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CC(=O)N[C@H](C)c1ccc2NC(=O)Nc2c1)c3ccccc3F
OpenEye OEToolkits 1.7.6C[C@@H](CC(=O)N[C@H](C)c1ccc2c(c1)NC(=O)N2)c3ccccc3F

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InChI

InChI 1.03InChI=1S/C19H20FN3O2/c1-11(14-5-3-4-6-15(14)20)9-18(24)21-12(2)13-7-8-16-17(10-13)23-19(25)22-16/h3-8,10-12H,9H2,1-2H3,(H,21,24)(H2,22,23,25)/t11-,12+/m0/s1

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InChIKey

InChI 1.03QMZGJDIRPYTWRL-NWDGAFQWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(3S)-3-(2-fluorophenyl)-N-[(1R)-1-(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)ethyl]butanamide

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PDB entries

Showing all 1 items

PDB-5ae1:
Ether Lipid-Generating Enzyme AGPS in complex with inhibitor ZINC69435460

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