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- ChemComp-58N: (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 58N
NameName: (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

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Chemical information

Composition
Formula: C17H22N4O / Number of atoms: 44 / Formula weight: 298.383 / Formal charge: 0
Others

5dbm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 58N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DBM
History
Create componentAug 21, 2015
Initial releaseApr 20, 2016
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 12.01CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
OpenEye OEToolkits 1.9.2CC1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
OpenEye OEToolkits 1.9.2C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1

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InChIKey

InChI 1.03HPSNXSAYALRMQW-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
OpenEye OEToolkits 1.9.2(4R)-6-(1-tert-butylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

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PDB entries

Showing all 1 items

PDB-5dbm:
Crystal structure of the CBP bromodomain in complex with CPI703

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