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- ChemComp-HKE: propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarb... -

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Basic information

EntryDatabase: PDB chemical components / ID: HKE
NameName: propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate

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Chemical information

Composition
Formula: C17H17Cl2NO4 / Number of atoms: 41 / Formula weight: 370.227 / Formal charge: 0
Others

6q6o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HKE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q6O
History
Create componentDec 12, 2018
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6CC(C)OC(=O)C(C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2

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SMILES CANONICAL

CACTVS 3.385CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)OC(C)C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2

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InChI

InChI 1.03InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1

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InChIKey

InChI 1.03QVXCXYZAVANRBK-NSHDSACASA-N

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PDB entries

Showing all 1 items

PDB-6q6o:
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors

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