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- ChemComp-817: 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 817
NameName: 1-{[N-(1-imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
Synonyms: 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE

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Chemical information

Composition
Formula: C10H11F3N4S / Number of atoms: 29 / Formula weight: 276.281 / Formal charge: 0
Others

2ano

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 817 / Model coordinates PDB-ID: 2ANO
History
Create componentAug 29, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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

ACDLabs 10.04FC(F)(F)c1cccc(c1)CSC(=[N@H])NC(=[N@H])N
CACTVS 3.341NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=N[H])SCc1cccc(c1)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)

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InChIKey

InChI 1.03DWJNPCRXBNWCJC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(trifluoromethyl)benzyl N-carbamimidoylimidothiocarbamate
OpenEye OEToolkits 1.5.0N-carbamimidoyl-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]methanimidamide

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PDB entries

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PDB-2ano:
Crystal structure of E.coli dihydrofolate reductase in complex with NADPH and the inhibitor MS-SH08-17

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