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- ChemComp-TXV: ~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TXV
NameName: ~{N}-[3-[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-bis(fluoranyl)phenyl]-3-(2-cyanopropan-2-yl)benzamide

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Chemical information

Composition
Formula: C25H17ClF2N4O2 / Number of atoms: 51 / Formula weight: 478.878 / Formal charge: 0
Others

8c7x

Type: non-polymer / PDB classification: HETAIN / Three letter code: TXV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C7X
History
Create componentJan 18, 2023
Initial releaseFeb 22, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F

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SMILES CANONICAL

CACTVS 3.385CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(Cl)cc34
OpenEye OEToolkits 2.0.7CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F

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InChI

InChI 1.06InChI=1S/C25H17ClF2N4O2/c1-25(2,12-29)14-5-3-4-13(8-14)24(34)32-19-7-6-18(27)20(21(19)28)22(33)17-11-31-23-16(17)9-15(26)10-30-23/h3-11H,1-2H3,(H,30,31)(H,32,34)

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InChIKey

InChI 1.06GCVULUAJPYRJHT-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8c7x:
Crystal structure of BRAF in complex with a hybrid compound 6

PDB-8c7y:
Crystal structure of BRAF V600E in complex with a hybrid compound 6

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