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- ChemComp-T6L: (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: T6L
NameName: (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide

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Chemical information

Composition
Formula: C20H17ClF5N5O4 / Number of atoms: 52 / Formula weight: 521.825 / Formal charge: 0
Others

8dhf

Type: non-polymer / PDB classification: HETAIN / Three letter code: T6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DHF
History
Create componentJul 19, 2022
Initial releaseAug 17, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01Fc1cccc(Cl)c1NC(=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
CACTVS 3.385CCN1C(=NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=O)Nc3c(cccc3Cl)F)F)CO

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SMILES CANONICAL

CACTVS 3.385CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F)(F)F)C(=O)Nc3c(cccc3Cl)F)F)CO

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InChI

InChI 1.06InChI=1S/C20H17ClF5N5O4/c1-3-30-14(8-32)29-31(19(30)34)16-13(23)7-10(18(28-16)35-9(2)20(24,25)26)17(33)27-15-11(21)5-4-6-12(15)22/h4-7,9,32H,3,8H2,1-2H3,(H,27,33)/t9-/m0/s1

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InChIKey

InChI 1.06OTVJNMGRFHZVRL-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(2-chloranyl-6-fluoranyl-phenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-8dhf:
DHODH IN COMPLEX WITH LIGAND 11

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