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- ChemComp-ZL3: (3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZL3
NameName: (3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C14H21N3O3 / Number of atoms: 41 / Formula weight: 279.335 / Formal charge: 0
Others

7fv7

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FV7
History
Create componentMar 14, 2023
Initial releaseMar 29, 2023
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 12.01O=C(N1CCN(CC1C)C(=O)NC(C)C)c1ccco1
CACTVS 3.385CC(C)NC(=O)N1CCN([CH](C)C1)C(=O)c2occc2
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)c2ccco2)C(=O)NC(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)N1CCN([C@@H](C)C1)C(=O)c2occc2
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCN1C(=O)c2ccco2)C(=O)NC(C)C

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InChI

InChI 1.06InChI=1S/C14H21N3O3/c1-10(2)15-14(19)16-6-7-17(11(3)9-16)13(18)12-5-4-8-20-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,15,19)/t11-/m1/s1

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InChIKey

InChI 1.06VFOPSAKXHHWNTF-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7(3~{S})-4-(furan-2-ylcarbonyl)-3-methyl-~{N}-propan-2-yl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7fv7:
PanDDA analysis group deposition -- PHIP in complex with Z1929967066

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