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- ChemComp-EQK: N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQK
NameName: N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxy-pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C20H17F3N6O3S / Number of atoms: 50 / Formula weight: 478.448 / Formal charge: 0
Others

7xj0

Type: non-polymer / PDB classification: HETAIN / Three letter code: EQK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XJ0
History
Create componentApr 21, 2022
Initial releaseNov 9, 2022
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

CACTVS 3.385COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)(C)C#N)c(n2)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(ccn1)c2c(nc(s2)NC(=O)c3c(ncnc3OC)OC)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ncnc(OC)c1C(=O)Nc2sc(c3ccnc(c3)C(C)(C)C#N)c(n2)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cc(ccn1)c2c(nc(s2)NC(=O)c3c(ncnc3OC)OC)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H17F3N6O3S/c1-19(2,8-24)11-7-10(5-6-25-11)13-14(20(21,22)23)28-18(33-13)29-15(30)12-16(31-3)26-9-27-17(12)32-4/h5-7,9H,1-4H3,(H,28,29,30)

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InChIKey

InChI 1.03CPIDEBBXBVMQOC-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7xj0:
Structure of human TRPV3 in complex with Trpvicin

PDB-7xj1:
Structure of human TRPV3_G573S in complex with Trpvicin in C2 symmetry

PDB-7xj2:
Structure of human TRPV3_G573S in complex with Trpvicin in C4 symmetry

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