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- ChemComp-9NX: 5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-tria... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9NX
NameName: 5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

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Chemical information

Composition
Formula: C17H15BrN4O2S / Number of atoms: 40 / Formula weight: 419.296 / Formal charge: 0
Others

6a1c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9NX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A1C
History
Create componentJun 11, 2018
Modify nameJun 11, 2018
Initial releaseMar 6, 2019
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc1O
OpenEye OEToolkits 2.0.6COc1cc(c(cc1O)Br)C=Nn2c(nnc2SC)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(Br)cc1O
OpenEye OEToolkits 2.0.6COc1cc(c(cc1O)Br)/C=N/n2c(nnc2SC)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+

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InChIKey

InChI 1.03DARDDBZKGVEVKB-VXLYETTFSA-N

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PDB entries

Showing all 1 items

PDB-6a1c:
Crystal structure of the CK2a1-go289 complex

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