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- ChemComp-XAJ: ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: XAJ
NameName: ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate

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Chemical information

Composition
Formula: C17H15F3N2O3 / Number of atoms: 40 / Formula weight: 352.308 / Formal charge: 0
Others

7kyk

Type: non-polymer / PDB classification: HETAIN / Three letter code: XAJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KYK
History
Create componentDec 8, 2020
Initial releaseMay 19, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1nc(c(C)c1Cc2c3c(c(cc2)C(F)(F)F)nco3)C(=O)OCC
CACTVS 3.385CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3

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InChIKey

InChI 1.03ZZBNHKLWSWWKKF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
OpenEye OEToolkits 2.0.7ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1~{H}-pyrrole-2-carboxylate

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PDB entries

Showing all 1 items

PDB-7kyk:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM589 (ethyl 3-methyl-4-((4-(trifluoromethyl)benzo[d]oxazol-7-yl)methyl)-1H-pyrrole-2-carboxylate)

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