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- ChemComp-N3Q: 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: N3Q
NameName: 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol

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Chemical information

Composition
Formula: C12H14Cl2N4O2 / Number of atoms: 34 / Formula weight: 317.171 / Formal charge: 0
Others

6tdf

Type: non-polymer / PDB classification: HETAIN / Three letter code: N3Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TDF
History
Create componentNov 11, 2019
Initial releaseApr 29, 2020
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 3.385OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO

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SMILES CANONICAL

CACTVS 3.385OCCN(CCO)c1cc(Cl)c(c(Cl)c1)c2[nH]cnn2
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)c2[nH]cnn2)Cl)N(CCO)CCO

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InChI

InChI 1.03InChI=1S/C12H14Cl2N4O2/c13-9-5-8(18(1-3-19)2-4-20)6-10(14)11(9)12-15-7-16-17-12/h5-7,19-20H,1-4H2,(H,15,16,17)

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InChIKey

InChI 1.03KTFYALGLEDTFHG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tdf:
Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 3

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