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- ChemComp-VZI: 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: VZI
NameName: 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide

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Chemical information

Composition
Formula: C26H20N4O5 / Number of atoms: 55 / Formula weight: 468.461 / Formal charge: 0
Others

8otm

Type: non-polymer / PDB classification: HETAIN / Three letter code: VZI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OTM
History
Create componentApr 21, 2023
Initial releaseAug 16, 2023
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

CACTVS 3.385Oc1cc(Cn2cc(CNC(=O)C3=Cc4ccccc4OC3=O)nn2)ccc1Oc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2O)Cn3cc(nn3)CNC(=O)C4=Cc5ccccc5OC4=O

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SMILES CANONICAL

CACTVS 3.385Oc1cc(Cn2cc(CNC(=O)C3=Cc4ccccc4OC3=O)nn2)ccc1Oc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2O)Cn3cc(nn3)CNC(=O)C4=Cc5ccccc5OC4=O

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InChI

InChI 1.06InChI=1S/C26H20N4O5/c31-22-12-17(10-11-24(22)34-20-7-2-1-3-8-20)15-30-16-19(28-29-30)14-27-25(32)21-13-18-6-4-5-9-23(18)35-26(21)33/h1-13,16,31H,14-15H2,(H,27,32)

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InChIKey

InChI 1.06VYCONRDQVKDCGH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8otm:
structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide

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