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- ChemComp-NJZ: [3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamim... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJZ
NameName: [3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate

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Chemical information

Composition
Formula: C10H13BrN4S2 / Number of atoms: 30 / Formula weight: 333.271 / Formal charge: 0
Others

6tl2

Type: non-polymer / PDB classification: HETAIN / Three letter code: NJZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TL2
History
Create componentDec 2, 2019
Initial releaseDec 18, 2019
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1
OpenEye OEToolkits 2.0.7c1c(cc(cc1CSC(=N)N)Br)CSC(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1
OpenEye OEToolkits 2.0.7[H]/N=C(\SCc1cc(cc(c1)CS/C(=N/[H])/N)Br)/N

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InChI

InChI 1.03InChI=1S/C10H13BrN4S2/c11-8-2-6(4-16-9(12)13)1-7(3-8)5-17-10(14)15/h1-3H,4-5H2,(H3,12,13)(H3,14,15)

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InChIKey

InChI 1.03KHMFYTPEFLUGGV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tl2:
Crystal structure of Eremococcus coleocola manganese transporter in complex with an aromatic bis-isothiourea substituted compound

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