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- ChemComp-81I: (4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)pip... -

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Basic information

EntryDatabase: PDB chemical components / ID: 81I
NameName: (4~{R})-1-[4-(4-fluorophenyl)phenyl]-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidin-2-one

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Chemical information

Composition
Formula: C25H24FN3O3 / Number of atoms: 56 / Formula weight: 433.475 / Formal charge: 0
Others

7prm

Type: non-polymer / PDB classification: HETAIN / Three letter code: 81I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PRM
History
Create componentSep 22, 2021
Initial releaseFeb 16, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385Fc1ccc(cc1)c2ccc(cc2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5occc5
OpenEye OEToolkits 2.0.7c1cc(oc1)C(=O)N2CCN(CC2)C3CC(=O)N(C3)c4ccc(cc4)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2ccc(cc2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5occc5
OpenEye OEToolkits 2.0.7c1cc(oc1)C(=O)N2CCN(CC2)[C@@H]3CC(=O)N(C3)c4ccc(cc4)c5ccc(cc5)F

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InChI

InChI 1.06InChI=1S/C25H24FN3O3/c26-20-7-3-18(4-8-20)19-5-9-21(10-6-19)29-17-22(16-24(29)30)27-11-13-28(14-12-27)25(31)23-2-1-15-32-23/h1-10,15,22H,11-14,16-17H2/t22-/m1/s1

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InChIKey

InChI 1.06HVVLTSHAUJYILM-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-7prm:
CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 13

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