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- ChemComp-ZE9: 1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZE9
NameName: 1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C14H16N2O3 / Number of atoms: 35 / Formula weight: 260.288 / Formal charge: 0
Others

7g99

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZE9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G99
History
Create componentJun 23, 2023
Initial releaseJul 12, 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 12.01CC(=O)N1NC(CC1c1ccco1)c1ccc(C)o1
CACTVS 3.385CC(=O)N1N[CH](C[CH]1c2occc2)c3oc(C)cc3
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C2CC(N(N2)C(=O)C)c3ccco3

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1N[C@H](C[C@@H]1c2occc2)c3oc(C)cc3
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C2C[C@@H](N(N2)C(=O)C)c3ccco3

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InChI

InChI 1.06InChI=1S/C14H16N2O3/c1-9-5-6-13(19-9)11-8-12(14-4-3-7-18-14)16(15-11)10(2)17/h3-7,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1

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InChIKey

InChI 1.06PRJVEKCLDLKKGJ-VXGBXAGGSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.71-[(5~{R})-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-7g99:
ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with PCM-0102102-001

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