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- ChemComp-7IM: N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IM
NameName: N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide
Synonyms: Macyranone-A

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Chemical information

Composition
Formula: C29H46N4O10 / Number of atoms: 89 / Formula weight: 610.696 / Formal charge: 0
Others

5ahj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7IM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AHJ
History
Create componentFeb 10, 2015
Initial releaseFeb 18, 2015
Other modificationNov 1, 2016
Other modificationOct 20, 2018
Modify synonymsMar 1, 2021
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 12.01O=C(NC(CC(C)C)C(O)CCO)C(NC(=O)C(NC(=O)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)C(O)C)C(O)C
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)C(=O)N[CH](Cc1ccccc1)C(O)=O)[CH](C)O)[CH](C)O)[CH](O)CCO
OpenEye OEToolkits 1.7.6CC(C)CC(C(CCO)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C)C(=O)NC(Cc1ccccc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H](C)O)[C@H](C)O)[C@@H](O)CCO
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)[C@H](CCO)O)NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C29H46N4O10/c1-15(2)13-20(22(37)11-12-34)30-27(40)23(17(4)35)33-28(41)24(18(5)36)32-26(39)16(3)25(38)31-21(29(42)43)14-19-9-7-6-8-10-19/h6-10,15-18,20-24,34-37H,11-14H2,1-5H3,(H,30,40)(H,31,38)(H,32,39)(H,33,41)(H,42,43)/t16-,17+,18-,20+,21+,22+,23+,24+/m1/s1

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InChIKey

InChI 1.03AENNWPPXJYCTJY-JYDWQXCDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide
OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-2-methyl-3-[[(2S,3R)-1-[[(2S,3S)-1-[[(3S,4S)-6-methyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propanoyl]amino]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-5ahj:
Yeast 20S proteasome in complex with Macyranone A

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