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- ChemComp-NFT: N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: NFT
NameName: N-(2-aminoethyl)-N~2~-{(1S)-1-[4'-(aminosulfonyl)biphenyl-4-yl]-2,2,2-trifluoroethyl}-L-leucinamide

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Chemical information

Composition
Formula: C22H29F3N4O3S / Number of atoms: 62 / Formula weight: 486.551 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NFT / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 21, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=S(=O)(N)c2ccc(c1ccc(cc1)C(NC(C(=O)NCCN)CC(C)C)C(F)(F)F)cc2
CACTVS 3.341CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCCN)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCCN)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1

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InChIKey

InChI 1.03QPXXBNKMAHUXBB-PMACEKPBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(2-aminoethyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4'-sulfamoylbiphenyl-4-yl)ethyl]-L-leucinamide
OpenEye OEToolkits 1.5.0(2S)-N-(2-aminoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide

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PDB entries

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PDB-1vsn:
Crystal structure of a potent small molecule inhibitor bound to cathepsin K

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