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- ChemComp-7HY: N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen... -

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Basic information

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

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BIRD information

TypeNon-polymer / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C31H38N4O4 / Number of atoms: 77 / Formula weight: 530.658 / Formal charge: 0
Others

5trr

HCI

7CC

ALA

7CD

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7HY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TRR / Subcomponent: HCI, 7CC, ALA, 7CD
History
Create componentOct 31, 2016
Modify subcomponent listNov 1, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / 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 12.01C(=O)(CCc1ccccc1)NC(C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)N(CC)CC
CACTVS 3.385CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2cccc3ccccc23
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)CC(C(=O)NC(C)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](C)C(=O)NCc2cccc3ccccc23
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3

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InChI

InChI 1.03InChI=1S/C31H38N4O4/c1-4-35(5-2)29(37)20-27(34-28(36)19-18-23-12-7-6-8-13-23)31(39)33-22(3)30(38)32-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,22,27H,4-5,18-21H2,1-3H3,(H,32,38)(H,33,39)(H,34,36)/t22-,27-/m0/s1

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InChIKey

InChI 1.03PVYXXOWWWHYLGR-CUNXSJBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
OpenEye OEToolkits 2.0.6(2~{S})-~{N}',~{N}'-diethyl-~{N}-[(2~{S})-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

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PDB-5trr:
Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2169

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