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- ChemComp-XBY: 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(triflu... -

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Basic information

EntryDatabase: PDB chemical components / ID: XBY
NameName: 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C20H20F3N3O2 / Number of atoms: 48 / Formula weight: 391.387 / Formal charge: 0
Others

7kyv

Type: non-polymer / PDB classification: HETAIN / Three letter code: XBY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KYV
History
Create componentDec 9, 2020
Initial releaseMay 19, 2021
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

ACDLabs 12.01c3cc(Cc2c(c(C(NC(c1cc(C)on1)C)=O)nc2)C)ccc3C(F)(F)F
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3
OpenEye OEToolkits 2.0.7Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C20H20F3N3O2/c1-11-8-17(26-28-11)13(3)25-19(27)18-12(2)15(10-24-18)9-14-4-6-16(7-5-14)20(21,22)23/h4-8,10,13,24H,9H2,1-3H3,(H,25,27)/t13-/m1/s1

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InChIKey

InChI 1.03GROSLFWKUCPUQW-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 2.0.73-methyl-~{N}-[(1~{R})-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7kyv:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM634 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(4-(trifluoromethyl)benzyl)-1H-pyrrole-2-carboxamide)

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