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- ChemComp-K8I: (2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: K8I
NameName: (2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C21H21F3N4O2 / Number of atoms: 51 / Formula weight: 418.412 / Formal charge: 0
Others

7zx1

Type: non-polymer / PDB classification: HETAIN / Three letter code: K8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZX1
History
Create componentMay 19, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385CN(C(=O)[CH]1[CH](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)N(C)C(=O)C2C(CCN2c3c(c(cc(n3)C)C(F)(F)F)C#N)O

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SMILES CANONICAL

CACTVS 3.385CN(C(=O)[C@@H]1[C@H](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)N(C)C(=O)[C@@H]2[C@@H](CCN2c3c(c(cc(n3)C)C(F)(F)F)C#N)O

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InChI

InChI 1.06InChI=1S/C21H21F3N4O2/c1-12-5-4-6-14(9-12)27(3)20(30)18-17(29)7-8-28(18)19-15(11-25)16(21(22,23)24)10-13(2)26-19/h4-6,9-10,17-18,29H,7-8H2,1-3H3/t17-,18+/m1/s1

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InChIKey

InChI 1.06YHMDHAMZFMNMTF-MSOLQXFVSA-N

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PDB entries

Showing all 1 items

PDB-7zx1:
Crystal structure of Pol theta polymerase domain in complex with compound 22

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