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- ChemComp-3FC: (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3FC
NameName: (1R)-2,2-dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl (1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentylcarbamate

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Chemical information

Composition
Formula: C26H32F3N5O7 / Number of atoms: 73 / Formula weight: 583.557 / Formal charge: 0
Others

1yt7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3FC / Model coordinates PDB-ID: 1YT7
History
Create componentMar 14, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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=C3OCCN3NC(=O)C(=O)C(NC(=O)OC(Cc1nnc(o1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)CCCC
CACTVS 3.341CCCC[CH](NC(=O)O[CH](Cc1oc(nn1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O
OpenEye OEToolkits 1.5.0CCCCC(C(=O)C(=O)NN1CCOC1=O)NC(=O)OC(Cc2nnc(o2)c3ccc(cc3)C(F)(F)F)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](NC(=O)O[C@H](Cc1oc(nn1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)C(=O)NN1CCOC1=O)NC(=O)O[C@H](Cc2nnc(o2)c3ccc(cc3)C(F)(F)F)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1

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InChIKey

InChI 1.03IXXKXSFSQVTOKQ-ZWKOTPCHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-2,2-dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl [(1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentyl]carbamate
OpenEye OEToolkits 1.5.0[(2R)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1yt7:
Cathepsin K complexed with a constrained ketoamide inhibitor

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