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- ChemComp-F25: 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXOD... -

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Basic information

EntryDatabase: PDB chemical components / ID: F25
NameName: 4-(1R,3as,4R,8as,8br)-[1-difluoromethyl-2-(4-fluorobenzyl)-3-oxodecahydropyrrolo[3,4-A]pyrrolizin-4-yl]benzamidine

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Chemical information

Composition
Formula: C24H27F3N4O / Number of atoms: 59 / Formula weight: 444.493 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: F25
History
Create componentMay 17, 2006
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 10.04Fc1ccc(cc1)CN2C(=O)C5C(C2C(F)F)C3N(CCC3)C5c4ccc(cc4)C(N)N
CACTVS 3.341NC(N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)[CH](C(F)F)N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2C(C3C4CCCN4C(C3C2=O)c5ccc(cc5)C(N)N)C(F)F)F

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SMILES CANONICAL

CACTVS 3.341NC(N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@@H](C(F)F)N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2[C@@H]([C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(N)N)C(F)F)F

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InChI

InChI 1.03InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1

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InChIKey

InChI 1.03VPNYXOTTXAXSIH-SXYSDOLCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-(4-fluorobenzyl)octahydropyrrolo[3,4-a]pyrrolizin-3(2H)-one
OpenEye OEToolkits 1.5.0(1S,3aS,4R,5S,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[4,3-a]pyrrolizin-3-one

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PDB entries

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PDB-2cn0:
Complex of Recombinant Human Thrombin with a Designed Inhibitor

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