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- ChemComp-NF5: 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NF5
NameName: 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

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Chemical information

Composition
Formula: C17H17BrN2O / Number of atoms: 38 / Formula weight: 345.234 / Formal charge: 0
Others

4d2w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NF5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4d2w
History
Create componentMay 13, 2014
Initial releaseOct 8, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

ACDLabs 12.01Brc1ccc(cc1)C(=O)Nc2cc3c(cc2)CCNCC3
CACTVS 3.385Brc1ccc(cc1)C(=O)Nc2ccc3CCNCCc3c2
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)Nc2ccc3c(c2)CCNCC3)Br

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SMILES CANONICAL

CACTVS 3.385Brc1ccc(cc1)C(=O)Nc2ccc3CCNCCc3c2
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)Nc2ccc3c(c2)CCNCC3)Br

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InChI

InChI 1.03InChI=1S/C17H17BrN2O/c18-15-4-1-13(2-5-15)17(21)20-16-6-3-12-7-9-19-10-8-14(12)11-16/h1-6,11,19H,7-10H2,(H,20,21)

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InChIKey

InChI 1.03YMOUEQZHQYODQT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
OpenEye OEToolkits 1.7.64-bromanyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4d2w:
Structure of MELK in complex with inhibitors

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