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

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Basic information

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

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Chemical information

Composition
Formula: C21H19F3N6O / Number of atoms: 50 / Formula weight: 428.41 / Formal charge: 0
Others

7l01

Type: non-polymer / PDB classification: HETAIN / Three letter code: XCV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L01
History
Create componentDec 11, 2020
Initial releaseMay 19, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F

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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([nH]n4)C#N
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1

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InChIKey

InChI 1.03POQZTSJDTKESSW-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-1-(5-cyano-1~{H}-pyrazol-3-yl)ethyl]-3-methyl-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1~{H}-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7l01:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM782 (N-(1-(5-cyano-1H-pyrazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide)

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