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- ChemComp-MNO: (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AM... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MNO
NameName: (3S)-N-methanesulfonyl-3-({1-[N-(2-naphtoyl)-L-valyl]-L-prolyl}amino)-4-oxobutanamide

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Chemical information

Composition
Formula: C26H32N4O7S / Number of atoms: 70 / Formula weight: 544.62 / Formal charge: 0
Others

1bmq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MNO / Model coordinates PDB-ID: 1BMQ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(=O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3
CACTVS 3.341CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH]3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2

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InChI

InChI 1.03InChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1

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InChIKey

InChI 1.03IGFYXXJBAZZOHF-FUDKSRODSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(naphthalen-2-ylcarbonyl)-L-valyl-N-{(1S)-1-formyl-3-[(methylsulfonyl)amino]-3-oxopropyl}-L-prolinamide
OpenEye OEToolkits 1.5.0(2S)-1-[(2S)-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-N-[(2S)-4-(methylsulfonylamino)-1,4-dioxo-butan-2-yl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1bmq:
CRYSTAL STRUCTURE OF THE COMPLEX OF INTERLEUKIN-1BETA CONVERTING ENZYME (ICE) WITH A PEPTIDE BASED INHIBITOR, (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE

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