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- ChemComp-XCM: 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trif... -

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Basic information

EntryDatabase: PDB chemical components / ID: XCM
NameName: 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C21H22F3N5O / Number of atoms: 52 / Formula weight: 417.427 / Formal charge: 0
Others

7kzy

Type: non-polymer / PDB classification: HETAIN / Three letter code: XCM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KZY
History
Create componentDec 11, 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 12.01Cc4nnc(C(C)NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C)=O)c4
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)C(C)NC(=O)c2c(c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)[C@@H](C)NC(=O)c2c(c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C21H22F3N5O/c1-11-8-16(29-28-11)13(3)27-19(30)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,30)(H,28,29)/t13-/m1/s1

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InChIKey

InChI 1.03YRNNMQCLHYNIHR-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 2.0.73-methyl-~{N}-[(1~{R})-1-(5-methyl-1~{H}-pyrazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1~{H}-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7kzy:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM778 (3-methyl-N-(1-(5-methyl-1H-pyrazol-3-yl)ethyl)-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide)

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