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- ChemComp-KEX: 5-bromanyl-6-chloranyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1~{H... -

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Basic information

EntryDatabase: PDB chemical components / ID: KEX
NameName: 5-bromanyl-6-chloranyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1~{H}-indole

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Chemical information

Composition
Formula: C10H7BrClN5 / Number of atoms: 24 / Formula weight: 312.553 / Formal charge: 0
Others

7zyo

Type: non-polymer / PDB classification: HETAIN / Three letter code: KEX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZYO
History
Create componentMay 25, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 12, 2022
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 3.385Clc1cc2[nH]cc(Cc3[nH]nnn3)c2cc1Br
OpenEye OEToolkits 2.0.7c1c2c(cc(c1Br)Cl)[nH]cc2Cc3[nH]nnn3

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SMILES CANONICAL

CACTVS 3.385Clc1cc2[nH]cc(Cc3[nH]nnn3)c2cc1Br
OpenEye OEToolkits 2.0.7c1c2c(cc(c1Br)Cl)[nH]cc2Cc3[nH]nnn3

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InChI

InChI 1.06InChI=1S/C10H7BrClN5/c11-7-2-6-5(1-10-14-16-17-15-10)4-13-9(6)3-8(7)12/h2-4,13H,1H2,(H,14,15,16,17)

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InChIKey

InChI 1.06HTQRKTDCAPEPRW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zyo:
Compound 9 Bound to CK2alpha

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