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- ChemComp-7C7: N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(n... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7C7
NameName: N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C32H40N4O5 / Number of atoms: 81 / Formula weight: 560.684 / Formal charge: 0
Others

5tho

HCI

7CC

7C9

7CD

Type: peptide-like / PDB classification: HETAIN / Three letter code: 7C7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5THO / Subcomponent: HCI, 7CC, 7C9, 7CD
History
Create componentOct 3, 2016
Initial releaseJan 11, 2017
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 12.01C(NC(C(=O)NC(C(=O)NCc1c2c(ccc1)cccc2)COC)CC(N(CC)CC)=O)(=O)CCc3ccccc3
CACTVS 3.385CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](COC)C(=O)NCc2cccc3ccccc23
OpenEye OEToolkits 1.7.6CCN(CC)C(=O)CC(C(=O)NC(COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc2cccc3ccccc23
OpenEye OEToolkits 1.7.6CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3

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InChI

InChI 1.03InChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1

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InChIKey

InChI 1.03VBXXQNRGFBZKES-NSOVKSMOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
OpenEye OEToolkits 1.7.6(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

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PDB entries

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PDB-5tho:
Crystal Structure of Mycobacterium Tuberculosis Proteasome in complex with N,C-capped Dipeptide Inhibitor PKS2205

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