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- ChemComp-FR1: 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROP... -

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Basic information

EntryDatabase: PDB chemical components / ID: FR1
NameName: 2-[4-[[(S)-1-[[(S)-2-[[(rs)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl]pyrrolidin-1-yl-]carbonyl]-2-methylpropyl]aminocarbonyl]benzoylamino]acetic acid

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Chemical information

Composition
Formula: C26H33F3N4O7 / Number of atoms: 73 / Formula weight: 570.558 / Formal charge: 0
Others

1mmj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FR1 / Model coordinates PDB-ID: 1MMJ
History
Create componentSep 6, 2002
Modify descriptorJun 4, 2011
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 10.04O=C(NC(C(=O)C(F)(F)F)C(C)C)C2N(C(=O)C(NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(C)C)CCC2
CACTVS 3.341CC(C)[CH](NC(=O)c1ccc(cc1)C(=O)NCC(O)=O)C(=O)N2CCC[CH]2C(=O)N[CH](C(C)C)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)c2ccc(cc2)C(=O)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NCC(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)NCC(=O)O

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InChI

InChI 1.03InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1

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InChIKey

InChI 1.03MRTSIBBMOWLRPY-IHPCNDPISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[(carboxymethyl)carbamoyl]phenyl}carbonyl)-L-valyl-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-L-prolinamide
OpenEye OEToolkits 1.5.02-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]carbonylamino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1mmj:
Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706

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