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- ChemComp-ILI: N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONY... -

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Basic information

EntryDatabase: PDB chemical components / ID: ILI
NameName: N-[(1S)-1-({[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]amino}carbonyl)-3-methylbutyl]-1-benzofuran-2-carboxamide

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Chemical information

Composition
Formula: C27H32N4O6S / Number of atoms: 70 / Formula weight: 540.631 / Formal charge: 0
Others

2ftd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ILI / Model coordinates PDB-ID: 2FTD
History
Create componentFeb 14, 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 10.04O=S(=O)(c1ncccc1)N4C(C=CC(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)C(O)C4)C
CACTVS 3.341CC(C)C[CH](NC(=O)c1oc2ccccc2c1)C(=O)N[CH]3C=C[CH](C)N(C[CH]3O)[S](=O)(=O)c4ccccn4
OpenEye OEToolkits 1.5.0CC1C=CC(C(CN1S(=O)(=O)c2ccccn2)O)NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4o3

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@@H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4
OpenEye OEToolkits 1.5.0C[C@@H]1C=C[C@@H]([C@H](CN1S(=O)(=O)c2ccccn2)O)NC(=O)[C@H](CC(C)C)NC(=O)c3cc4ccccc4o3

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InChI

InChI 1.03InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-13,15,17-18,20-22,32H,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+,22+/m1/s1

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InChIKey

InChI 1.03IJRITYSDIWFZKF-GBAJDQEWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide
OpenEye OEToolkits 1.5.0N-[(2S)-1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonyl-2,3,4,7-tetrahydroazepin-4-yl]amino]-4-methyl-1-oxo-pentan-2-yl]-1-benzofuran-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2ftd:
Crystal structure of Cathepsin K complexed with 7-Methyl-Substituted Azepan-3-one compound

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