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- ChemComp-7HZ: N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7HZ
NameName: N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide

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BIRD information

TypeNon-polymer / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C28H35N5O7 / Number of atoms: 75 / Formula weight: 553.607 / Formal charge: 0
Others

5trs

02J

7J4

7C9

7CD

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7HZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TRS / Subcomponent: 02J, 7J4, 7C9, 7CD
History
Create componentOct 31, 2016
Modify subcomponent listNov 1, 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 12.01c1c(onc1C(=O)NC(C(=O)NC(COC)C(=O)NCc2c3c(ccc2)cccc3)CC(NOC(C)(C)C)=O)C
CACTVS 3.385COC[CH](NC(=O)[CH](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)NC(CC(=O)NOC(C)(C)C)C(=O)NC(COC)C(=O)NCc2cccc3c2cccc3

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SMILES CANONICAL

CACTVS 3.385COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](COC)C(=O)NCc2cccc3c2cccc3

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InChI

InChI 1.03InChI=1S/C28H35N5O7/c1-17-13-22(32-39-17)27(37)30-21(14-24(34)33-40-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)/t21-,23-/m0/s1

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InChIKey

InChI 1.03SDQPNMCIUPBBDV-GMAHTHKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-~{N}'-[(2-methylpropan-2-yl)oxy]butanediamide

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PDB entries

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PDB-5trs:
Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2144

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