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- ChemComp-VT5: (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: VT5
NameName: (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one

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Chemical information

Composition
Formula: C18H19ClFNO3 / Number of atoms: 43 / Formula weight: 351.8 / Formal charge: 0
Others

5t1a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VT5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T1A
History
Create componentAug 19, 2016
Modify nameDec 8, 2016
Initial releaseDec 14, 2016
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / GtoPharmacology / PubChem / SureChEMBL / ZINC / 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 3.385CC(=O)C1=C(O)C(=O)N([CH]1C2CCCCC2)c3ccc(Cl)cc3F
OpenEye OEToolkits 2.0.6CC(=O)C1=C(C(=O)N(C1C2CCCCC2)c3ccc(cc3F)Cl)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3ccc(Cl)cc3F
OpenEye OEToolkits 2.0.6CC(=O)C1=C(C(=O)N([C@@H]1C2CCCCC2)c3ccc(cc3F)Cl)O

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InChI

InChI 1.03InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3/t16-/m1/s1

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InChIKey

InChI 1.03VQNLJXWZGVRLBA-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one

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PDB entries

Showing all 1 items

PDB-5t1a:
Structure of CC Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists

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