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- ChemComp-XE7: 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XE7
NameName: 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C19H19F3N6O2 / Number of atoms: 49 / Formula weight: 420.388 / Formal charge: 0
Others

7l0k

Type: non-polymer / PDB classification: HETAIN / Three letter code: XE7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L0K
History
Create componentDec 14, 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 12.01c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1

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InChIKey

InChI 1.03YOVYZOJIMZERTC-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.73-[(1~{R})-1-[[3-methyl-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1~{H}-pyrrol-2-yl]carbonylamino]ethyl]-1~{H}-pyrazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-7l0k:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM784 (3-(1-(3-methyl-4-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrrole-2-carboxamido)ethyl)-1H-pyrazole-5-carboxamide)

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