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- ChemComp-HL8: 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: HL8
NameName: 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid

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Chemical information

Composition
Formula: C19H13Cl3F3N3O3 / Number of atoms: 44 / Formula weight: 494.679 / Formal charge: 0
Others

6q7h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HL8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q7H
History
Create componentDec 13, 2018
Initial releaseNov 27, 2019
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 3.385Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)ccc(N4CC(C4)C(O)=O)c3Cl
OpenEye OEToolkits 2.0.6Cc1c(nc(n1c2c(ccc(c2Cl)N3CC(C3)C(=O)O)Cl)c4ccc(o4)Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)ccc(N4CC(C4)C(O)=O)c3Cl
OpenEye OEToolkits 2.0.6Cc1c(nc(n1c2c(ccc(c2Cl)N3CC(C3)C(=O)O)Cl)c4ccc(o4)Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H13Cl3F3N3O3/c1-8-16(19(23,24)25)26-17(12-4-5-13(21)31-12)28(8)15-10(20)2-3-11(14(15)22)27-6-9(7-27)18(29)30/h2-5,9H,6-7H2,1H3,(H,29,30)

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InChIKey

InChI 1.03XHCGKVYORHHKEM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6q7h:
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors

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