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- ChemComp-M1N: (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALA... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1N
NameName: (1R)-3-methyl-1-{[N-(morpholin-4-ylcarbonyl)-3-(1-naphthyl)-D-alanyl]amino}butylboronic acid
Synonyms: N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID

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Chemical information

Composition
Formula: C23H32BN3O5 / Number of atoms: 64 / Formula weight: 441.328 / Formal charge: 0
Others

2fhh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M1N / Model coordinates PDB-ID: 2FHH
History
Create componentJan 10, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccccc1ccc2)N3CCOCC3
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O
OpenEye OEToolkits 1.5.0B(C(CC(C)C)NC(=O)C(Cc1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O
OpenEye OEToolkits 1.5.0B([C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O

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InChI

InChI 1.03InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1

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InChIKey

InChI 1.03MQMHIOPMTAJOHV-RTWAWAEBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1R)-3-methyl-1-({(2R)-2-[(morpholin-4-ylcarbonyl)amino]-3-naphthalen-1-ylpropanoyl}amino)butyl]boronic acid (non-preferred name)
OpenEye OEToolkits 1.5.0[(1R)-3-methyl-1-[[(2R)-2-(morpholin-4-ylcarbonylamino)-3-naphthalen-1-yl-propanoyl]amino]butyl]boronic acid

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PDB entries

Showing all 1 items

PDB-2fhh:
Crystal Structure of Mycobacterium Tuberculosis Proteasome in complex with a peptidyl boronate inhibitor MLN-273

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