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- ChemComp-IFN: 5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IFN
NameName: 5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide

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Chemical information

Composition
Formula: C24H20BrN5O4 / Number of atoms: 54 / Formula weight: 522.351 / Formal charge: 0
Others

5seg

Type: non-polymer / PDB classification: HETAIN / Three letter code: IFN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEG
History
Create componentJan 25, 2022
Initial releaseOct 12, 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

ACDLabs 12.01O=C(NC1COC1)c1cc2[NH]c(nc2cc1NC(=O)C1=CC(Br)=CN(C)C1=O)c1ccccc1
CACTVS 3.385CN1C=C(Br)C=C(C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O
OpenEye OEToolkits 2.0.7CN1C=C(C=C(C1=O)C(=O)Nc2cc3c(cc2C(=O)NC4COC4)[nH]c(n3)c5ccccc5)Br

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SMILES CANONICAL

CACTVS 3.385CN1C=C(Br)C=C(C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O
OpenEye OEToolkits 2.0.7CN1C=C(C=C(C1=O)C(=O)Nc2cc3c(cc2C(=O)NC4COC4)[nH]c(n3)c5ccccc5)Br

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InChI

InChI 1.03InChI=1S/C24H20BrN5O4/c1-30-10-14(25)7-17(24(30)33)23(32)29-18-9-20-19(8-16(18)22(31)26-15-11-34-12-15)27-21(28-20)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3,(H,26,31)(H,27,28)(H,29,32)

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InChIKey

InChI 1.03WXPYFTHDDRZTRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits 2.0.76-[(5-bromanyl-1-methyl-2-oxidanylidene-pyridin-3-yl)carbonylamino]-~{N}-(oxetan-3-yl)-2-phenyl-3~{H}-benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5seg:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NC1COC1)cc3c(c2)nc([nH]3)c4ccccc4)NC(C5=CC(=CN(C5=O)C)Br)=O, micromolar IC50=0.006706

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