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- ChemComp-3FY: N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3FY
NameName: N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide

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Chemical information

Composition
Formula: C25H29BrN6O2S / Number of atoms: 64 / Formula weight: 557.506 / Formal charge: 0
Others

3sfy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3FY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFY
History
Create componentJun 17, 2011
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

ACDLabs 12.01Brc4ccc(N(CCN(Cc1ccccc1C)S(=O)(=O)c2ncn(c2)C)Cc3cncn3C)cc4
CACTVS 3.370Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C
OpenEye OEToolkits 1.7.2Cc1ccccc1CN(CCN(Cc2cncn2C)c3ccc(cc3)Br)S(=O)(=O)c4cn(cn4)C

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SMILES CANONICAL

CACTVS 3.370Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C
OpenEye OEToolkits 1.7.2Cc1ccccc1C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)Br)S(=O)(=O)c4cn(cn4)C

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InChI

InChI 1.03InChI=1S/C25H29BrN6O2S/c1-20-6-4-5-7-21(20)15-32(35(33,34)25-17-29(2)19-28-25)13-12-31(16-24-14-27-18-30(24)3)23-10-8-22(26)9-11-23/h4-11,14,17-19H,12-13,15-16H2,1-3H3

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InChIKey

InChI 1.03FOPZJCZMMFSDOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide
OpenEye OEToolkits 1.7.2N-[2-[(4-bromophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide

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PDB entries

Showing all 1 items

PDB-3sfy:
Cryptococcus neoformans protein farnesyltransferase in complex with FPT-II and ethylenediamine inhibitor 2

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