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- ChemComp-UZQ: (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UZQ
NameName: (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
Synonyms: (2~{S})-~{N}-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzodiazepine-7-carboxamide

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Chemical information

Composition
Formula: C22H24FN3O3 / Number of atoms: 53 / Formula weight: 397.443 / Formal charge: 0
Others

7o2b

Type: non-polymer / PDB classification: HETAIN / Three letter code: UZQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O2B
History
Create componentMar 30, 2021
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CCCCNC(=O)c1ccc2N([CH](C)CC(=O)Nc2c1)C(=O)c3ccccc3F
OpenEye OEToolkits 2.0.7CCCCNC(=O)c1ccc2c(c1)NC(=O)CC(N2C(=O)c3ccccc3F)C

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SMILES CANONICAL

CACTVS 3.385CCCCNC(=O)c1ccc2N([C@@H](C)CC(=O)Nc2c1)C(=O)c3ccccc3F
OpenEye OEToolkits 2.0.7CCCCNC(=O)c1ccc2c(c1)NC(=O)C[C@@H](N2C(=O)c3ccccc3F)C

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InChI

InChI 1.03InChI=1S/C22H24FN3O3/c1-3-4-11-24-21(28)15-9-10-19-18(13-15)25-20(27)12-14(2)26(19)22(29)16-7-5-6-8-17(16)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,27)/t14-/m0/s1

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InChIKey

InChI 1.03RZHHEEJRHNWMHI-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-7o2b:
X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6

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