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- ChemComp-RK1: (7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: RK1
NameName: (7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide

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Chemical information

Composition
Formula: C17H25N3O / Number of atoms: 46 / Formula weight: 287.4 / Formal charge: 0
Others

5qxx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QXX
History
Create componentFeb 13, 2020
Initial releaseApr 8, 2020
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 12.01C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C
CACTVS 3.385CCN1CCN=CC[C]1(CC)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6CCC1(CC=NCCN1CC)C(=O)NCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CCN1CCN=CC[C@]1(CC)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6CC[C@@]1(CC=NCCN1CC)C(=O)NCc2ccccc2

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InChI

InChI 1.03InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1

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InChIKey

InChI 1.03ZQBDTUTZFRWAGO-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
OpenEye OEToolkits 2.0.6(5~{R})-4,5-diethyl-~{N}-(phenylmethyl)-3,6-dihydro-2~{H}-1,4-diazepine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5qxx:
PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with RZ99

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