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- ChemComp-GES: 3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GES
NameName: 3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

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Chemical information

Composition
Formula: C18H30N6O2 / Number of atoms: 56 / Formula weight: 362.47 / Formal charge: 0
Others

6dg9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GES / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DG9
History
Create componentMay 18, 2018
Initial releaseJun 3, 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(NC(c1cc(C(C)(C)C)nn1C)=O)(CC(C)C)C(N(N(C)C#N)C)=O
CACTVS 3.385CC(C)C[CH](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1

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InChIKey

InChI 1.03BTSJGBRRCQOXFA-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)
OpenEye OEToolkits 2.0.65-~{tert}-butyl-~{N}-[(2~{S})-1-[[cyano(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-pyrazole-3-carboxamide

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PDB entries

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PDB-6p4e:
Leishmania mexicana CPB in complex with an aza-nitrile inhibitor

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