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- ChemComp-VYW: ~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylme... -

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Basic information

EntryDatabase: PDB chemical components / ID: VYW
NameName: ~{N}-[3-(cyclopropylcarbamoyl)phenyl]-6-oxidanylidene-1-(phenylmethyl)pyridazine-3-carboxamide

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Chemical information

Composition
Formula: C22H20N4O3 / Number of atoms: 49 / Formula weight: 388.419 / Formal charge: 0
Others

8olu

Type: non-polymer / PDB classification: HETAIN / Three letter code: VYW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OLU
History
Create componentApr 14, 2023
Initial releaseAug 9, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C(NC1CC1)c2cccc(NC(=O)C3=NN(Cc4ccccc4)C(=O)C=C3)c2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2C(=O)C=CC(=N2)C(=O)Nc3cccc(c3)C(=O)NC4CC4

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SMILES CANONICAL

CACTVS 3.385O=C(NC1CC1)c2cccc(NC(=O)C3=NN(Cc4ccccc4)C(=O)C=C3)c2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2C(=O)C=CC(=N2)C(=O)Nc3cccc(c3)C(=O)NC4CC4

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InChI

InChI 1.06InChI=1S/C22H20N4O3/c27-20-12-11-19(25-26(20)14-15-5-2-1-3-6-15)22(29)24-18-8-4-7-16(13-18)21(28)23-17-9-10-17/h1-8,11-13,17H,9-10,14H2,(H,23,28)(H,24,29)

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InChIKey

InChI 1.06WTFTYKWBWNYQKS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8olu:
Leishmania tarentolae proteasome 20S subunit in complex with 1-Benzyl-N-(3-(cyclopropylcarbamoyl)phenyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

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