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- ChemComp-ZK0: N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZK0
NameName: N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C21H30N4O2 / Number of atoms: 57 / Formula weight: 370.489 / Formal charge: 0
Others

7fuz

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZK0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FUZ
History
Create componentMar 14, 2023
Initial releaseMar 29, 2023
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

ACDLabs 12.01O=C(NC(C)(C)C)N1CCN(CC1)C(=O)c1ccc2N=C(C)C(C)(C)c2c1
CACTVS 3.385CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.7CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.7CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C

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InChI

InChI 1.06InChI=1S/C21H30N4O2/c1-14-21(5,6)16-13-15(7-8-17(16)22-14)18(26)24-9-11-25(12-10-24)19(27)23-20(2,3)4/h7-8,13H,9-12H2,1-6H3,(H,23,27)

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InChIKey

InChI 1.06ZJOHJOMXKQVDCT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7~{N}-~{tert}-butyl-4-(2,3,3-trimethylindol-5-yl)carbonyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7fuz:
PanDDA analysis group deposition -- PHIP in complex with Z4307421429

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