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- ChemComp-URW: 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: URW
NameName: 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide

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Chemical information

Composition
Formula: C26H24F2N6O5 / Number of atoms: 63 / Formula weight: 538.503 / Formal charge: 0
Others

7nth

Type: non-polymer / PDB classification: HETAIN / Three letter code: URW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NTH
History
Create componentMar 10, 2021
Initial releaseApr 7, 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

CACTVS 3.385CNC(=O)[CH](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
OpenEye OEToolkits 2.0.7CC(C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c2cnc([nH]2)C(=O)n3cc4ccc(cc4c3)C(=O)N

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InChI

InChI 1.03InChI=1S/C26H24F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-12,14,26H,13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1

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InChIKey

InChI 1.03QTSQRRSNHSLXPH-CQSZACIVSA-N

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PDB entries

Showing all 1 items

PDB-7nth:
Structure of TAK1 in complex with compound 54

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