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- ChemComp-2QW: (2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QW
NameName: (2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide

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Chemical information

Composition
Formula: C20H31N3O2Se / Number of atoms: 57 / Formula weight: 424.439 / Formal charge: 0
Others

4pf7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PF7
History
Create componentApr 30, 2014
Modify descriptorSep 5, 2014
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(Nc1ccc(cc1)C)C(NC(=O)C(N)CC[Se]C)C2CCCCC2
CACTVS 3.385C[Se]CC[CH](N)C(=O)N[CH](C1CCCCC1)C(=O)Nc2ccc(C)cc2
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)NC(=O)C(C2CCCCC2)NC(=O)C(CC[Se]C)N

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SMILES CANONICAL

CACTVS 3.385C[Se]CC[C@H](N)C(=O)N[C@@H](C1CCCCC1)C(=O)Nc2ccc(C)cc2
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[Se]C)N

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InChI

InChI 1.03InChI=1S/C20H31N3O2Se/c1-14-8-10-16(11-9-14)22-20(25)18(15-6-4-3-5-7-15)23-19(24)17(21)12-13-26-2/h8-11,15,17-18H,3-7,12-13,21H2,1-2H3,(H,22,25)(H,23,24)/t17-,18-/m0/s1

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InChIKey

InChI 1.03VAUYIWWHFJNKTF-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide
OpenEye OEToolkits 1.9.2(2S)-2-azanyl-N-[(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]-4-methylselanyl-butanamide

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PDB entries

Showing all 1 items

PDB-4pf7:
Crystal structure of insulin degrading enzyme complexed with inhibitor

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