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- ChemComp-FSP: [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLA... -

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Basic information

EntryDatabase: PDB chemical components / ID: FSP
NameName: [1-(4-fluorobenzyl)cyclobutyl]methyl (1S)-1-[oxo(1H-pyrazol-5-ylamino)acetyl]pentylcarbamate

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Chemical information

Composition
Formula: C23H29FN4O4 / Number of atoms: 61 / Formula weight: 444.499 / Formal charge: 0
Others

1tu6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FSP / Model coordinates PDB-ID: 1TU6
History
Create componentJul 12, 2004
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(C(=O)C(NC(=O)OCC2(Cc1ccc(F)cc1)CCC2)CCCC)Nc3ccnn3
CACTVS 3.341CCCC[CH](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
OpenEye OEToolkits 1.5.0CCCCC(C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1

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InChIKey

InChI 1.03QTPYRNAKLBXKNP-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[1-(4-fluorobenzyl)cyclobutyl]methyl {(1S)-1-[oxo(1H-pyrazol-5-ylamino)acetyl]pentyl}carbamate
OpenEye OEToolkits 1.5.0[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(2H-pyrazol-3-ylamino)heptan-3-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1tu6:
Cathepsin K complexed with a ketoamide inhibitor

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