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- ChemComp-978: ~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 978
NameName: ~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide

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Chemical information

Composition
Formula: C19H15N3O5 / Number of atoms: 42 / Formula weight: 365.34 / Formal charge: 0
Others

8pqn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 978 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PQN
History
Create componentJul 14, 2023
Initial releaseJan 10, 2024
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N](=O)=O)cc2
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(o3)N(=O)=O

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N](=O)=O)cc2
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(o3)N(=O)=O

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InChI

InChI 1.06InChI=1S/C19H15N3O5/c1-12-3-2-4-13(11-12)18(23)20-14-5-7-15(8-6-14)21-19(24)16-9-10-17(27-16)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24)

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InChIKey

InChI 1.06OXXRGXDESPEXMI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8pqn:
NQO1 bound to RBS-10

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