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- ChemComp-I9W: 2,2-dimethyl-N-[(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: I9W
NameName: 2,2-dimethyl-N-[(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)carbamoyl]propanamide

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Chemical information

Composition
Formula: C21H24N6O3 / Number of atoms: 54 / Formula weight: 408.454 / Formal charge: 0
Others

7tnh

Type: non-polymer / PDB classification: HETAIN / Three letter code: I9W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TNH
History
Create componentJan 24, 2022
Initial releaseAug 24, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01Cn1cc(cn1)c1nccc(Oc2ccc(NC(=O)NC(=O)C(C)(C)C)nc2C)c1
CACTVS 3.385Cn1cc(cn1)c2cc(Oc3ccc(NC(=O)NC(=O)C(C)(C)C)nc3C)ccn2
OpenEye OEToolkits 2.0.7Cc1c(ccc(n1)NC(=O)NC(=O)C(C)(C)C)Oc2ccnc(c2)c3cnn(c3)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2cc(Oc3ccc(NC(=O)NC(=O)C(C)(C)C)nc3C)ccn2
OpenEye OEToolkits 2.0.7Cc1c(ccc(n1)NC(=O)NC(=O)C(C)(C)C)Oc2ccnc(c2)c3cnn(c3)C

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InChI

InChI 1.03InChI=1S/C21H24N6O3/c1-13-17(6-7-18(24-13)25-20(29)26-19(28)21(2,3)4)30-15-8-9-22-16(10-15)14-11-23-27(5)12-14/h6-12H,1-5H3,(H2,24,25,26,28,29)

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InChIKey

InChI 1.03WYLCQKJYTVNVCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2-dimethyl-N-[(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)carbamoyl]propanamide
OpenEye OEToolkits 2.0.72,2-dimethyl-~{N}-[[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxy-pyridin-2-yl]carbamoyl]propanamide

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PDB entries

Showing all 1 items

PDB-7tnh:
Crystal structure of CSF1R kinase domain in complex with DP-6233

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