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- ChemComp-MVZ: 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVZ
NameName: 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine

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Chemical information

Composition
Formula: C12H10BrClN4 / Number of atoms: 28 / Formula weight: 325.592 / Formal charge: 0
Others

6t8u

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T8U
History
Create componentOct 25, 2019
Initial releaseMar 4, 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 3.385Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1[nH]cc2Cl)Nc3[nH]ccn3)Br

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SMILES CANONICAL

CACTVS 3.385Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1[nH]cc2Cl)Nc3[nH]ccn3)Br

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InChI

InChI 1.03InChI=1S/C12H10BrClN4/c1-6-4-7(13)11(18-12-15-2-3-16-12)9-8(14)5-17-10(6)9/h2-5,17H,1H3,(H2,15,16,18)

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InChIKey

InChI 1.03NKEWJSANHAKFDR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6t8u:
Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine

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