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- ChemComp-EFJ: 2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: EFJ
NameName: 2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine

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Chemical information

Composition
Formula: C16H14BrN5S / Number of atoms: 37 / Formula weight: 388.285 / Formal charge: 0
Others

7qpf

Type: non-polymer / PDB classification: HETAIN / Three letter code: EFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QPF
History
Create componentJan 5, 2022
Modify descriptorAug 22, 2022
Initial releaseApr 19, 2023
External linksUniChem / ChemSpider / 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 3.385Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(c(nc2n1)CSc3[nH]c4ccccc4n3)Br)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(c(nc2n1)CSc3[nH]c4ccccc4n3)Br)C

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InChI

InChI 1.06InChI=1S/C16H14BrN5S/c1-9-7-10(2)22-14(17)13(19-15(22)18-9)8-23-16-20-11-5-3-4-6-12(11)21-16/h3-7H,8H2,1-2H3,(H,20,21)

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InChIKey

InChI 1.06ALBNESBXBIORDS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qpf:
Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate

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