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- BIRD-PRD_000793: ACE-AEIK-CHO ALDEHYDE (BOUND FORM) -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000793
StatusStatus: REF ONLY
NameACE-AEIK-CHO ALDEHYDE (BOUND FORM)

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BIRD information

TypePeptide-like / Enzyme inhibitor
Details
  • THE STARTING MOLECULE OF THIS INHIBITOR IS ALDEHYDE ACE-AEIK-CHO
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: inhibitor of Streptopain, EC: 3.4.22.10EC: inhibitor of Streptopain, EC: 3.4.22.10 / Info source: PubMed: 22645124
External info
FamilyAEIK-aldehyde inhibitor

ACE-AEIK-CHO ALDEHYDE (BOUND FORM)

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Chemical information

Composition
Formula: C22H41N5O7 / Formula weight: 487.59
OthersType: peptide-like
History
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 12.01O=C(NC(CCCCN)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)C)CCC(=O)O)C(C)CC
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](C)NC(C)=O)C(=O)N[CH](CO)CCCCN
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC(CCCCN)CO)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](CO)CCCCN
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)C

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InChI

InChI 1.03InChI=1S/C22H41N5O7/c1-5-13(2)19(22(34)25-16(12-28)8-6-7-11-23)27-21(33)17(9-10-18(30)31)26-20(32)14(3)24-15(4)29/h13-14,16-17,19,28H,5-12,23H2,1-4H3,(H,24,29)(H,25,34)(H,26,32)(H,27,33)(H,30,31)/t13-,14-,16-,17-,19-/m0/s1

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InChIKey

InChI 1.03UBUUTIFHSPOCIU-IXPCIPTPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-alanyl-L-alpha-glutamyl-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-L-isoleucinamide
OpenEye OEToolkits 1.7.6(4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-azanyl-1-oxidanyl-hexan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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