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- ChemComp-XTV: 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenox... -

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Basic information

EntryDatabase: PDB chemical components / ID: XTV
NameName: 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile

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Chemical information

Composition
Formula: C19H16N4O2 / Number of atoms: 41 / Formula weight: 332.356 / Formal charge: 0
Others

5ugu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XTV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UGU
History
Create componentJan 12, 2017
Initial releaseFeb 15, 2017
External linksUniChem / ChemSpider / Brenda / 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 3.385Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4

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SMILES CANONICAL

CACTVS 3.385Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4

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InChI

InChI 1.03InChI=1S/C19H16N4O2/c20-10-15-3-1-2-4-18(15)25-19-8-5-13(9-17(19)24)11-23-12-16(21-22-23)14-6-7-14/h1-5,8-9,12,14,24H,6-7,11H2

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InChIKey

InChI 1.03LHTWMYAWMSNPIN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile

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PDB entries

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PDB-5ugu:
Crystal structure of M. tuberculosis InhA inhibited by PT506

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