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- ChemComp-NJV: 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJV
NameName: 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
Synonyms: Selonsertib; GS-4997

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Chemical information

Composition
Formula: C24H24FN7O / Number of atoms: 57 / Formula weight: 445.492 / Formal charge: 0
Others

6oyt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NJV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OYT
History
Create componentMay 15, 2019
Initial releaseNov 27, 2019
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01c3(cc(c(n2cc(C1CC1)nc2)cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F
CACTVS 3.385CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C5CC5)c(C)cc3F)n2
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n4)c5nncn5C(C)C)F

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SMILES CANONICAL

CACTVS 3.385CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C5CC5)c(C)cc3F)n2
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n4)c5nncn5C(C)C)F

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InChI

InChI 1.03InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)

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InChIKey

InChI 1.03YIDDLAAKOYYGJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
OpenEye OEToolkits 2.0.75-(4-cyclopropylimidazol-1-yl)-2-fluoranyl-4-methyl-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-6oyt:
ASK1 kinase domain in complex with GS-4997

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