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- ChemComp-FSN: (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: FSN
NameName: (3asr,4rs,8asr,8brs)-4-(2-(4-fluorobenzyl)-1,3-dioxodeacahydropyrrolo[3,4-A] pyrrolizin-4-yl)benzamidine

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Chemical information

Composition
Formula: C23H24FN4O2 / Number of atoms: 54 / Formula weight: 407.461 / Formal charge: 1
Others

1oyt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FSN / Model coordinates PDB-ID: 1OYT
History
Create componentApr 8, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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(C2=O)C3N(CCC3)C5c4ccc(C(=[NH2+])\N)cc4
CACTVS 3.341NC(=[NH2+])c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2C(=O)C3C4CCCN4C(C3C2=O)c5ccc(cc5)C(=[NH2+])N)F

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2C(=O)[C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(=[NH2+])N)F

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InChI

InChI 1.03InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1

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InChIKey

InChI 1.03GJYCQHGTXMVIBG-MUGJNUQGSA-O

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SYSTEMATIC NAME

ACDLabs 10.04amino{4-[(3aS,4R,8aS,8bR)-2-(4-fluorobenzyl)-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}methaniminium
OpenEye OEToolkits 1.5.0[[4-[(3aS,4R,5S,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl]-amino-methylidene]azanium

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PDB entries

Showing all 1 items

PDB-1oyt:
COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR

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