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- ChemComp-616: N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 616
NameName: N-[2-(1-formyl-2-methyl-propyl)-1-(4-piperidin-1-yl-but-2-enoyl)-pyrrolidin-3-yl]-methanesulfonamide

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Chemical information

Composition
Formula: C19H33N3O4S / Number of atoms: 60 / Formula weight: 399.548 / Formal charge: 0
Others

1hv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 616 / Model coordinates PDB-ID: 1HV7
History
Create componentJan 10, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C
CACTVS 3.341CC(C)[CH](C=O)[CH]1[CH](CCN1C(=O)C=CCN2CCCCC2)N[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C=O)C1C(CCN1C(=O)C=CCN2CCCCC2)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)N[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1

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InChIKey

InChI 1.03BSBJWRKWANAVRQ-POTLKAILSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl}methanesulfonamide
OpenEye OEToolkits 1.5.0N-[(2S,3R)-2-[(2S)-3-methyl-1-oxo-butan-2-yl]-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-1hv7:
PORCINE PANCREATIC ELASTASE COMPLEXED WITH GW311616A

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