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- ChemComp-EP0: N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline -

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Basic information

EntryDatabase: PDB chemical components / ID: EP0
NameName: N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
Synonyms: epoxy succinyl inhibitor

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem)
  • CA 030 (Scifinder)
  • CA030 (PDB)
  • L-Proline, 1-(N-((3-(ethoxycarbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- (ChemSpider)
  • L-Proline, 1-[N-[[3-(ethoxycarbonyl)oxiranyl]carbonyl]-L-isoleucyl]-, (2S-trans)- (Scifinder)
  • L-Proline, N-[[(2S,3S)-3-(ethoxycarbonyl)oxiranyl]carbonyl]-L-isoleucyl-(9CI) (Scifinder)
  • N-(3-Ethoxycarbonyloxirane-2-carbonyl)-isoleucyl-proline (PubChem)
  • N-(3-ethoxycarbonyloxirane-2-carbonyl)-isoleucyl-prolineisoleucyl)-, (2S-trans)- (ChemSpider)
  • epoxysuccinyl derivative CA030 (PubChem)
Annotation
  • Function: Inhibits CATHEPSIN B, EC: 3.4.22.1EC: Inhibits CATHEPSIN B, EC: 3.4.22.1 / Info source: PubMed: 7718586
External info
FamilyCA030

CA030, ethyl ester of epoxysuccinyl-Ile-Pro-OH

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Chemical information

Composition
Formula: C17H28N2O7 / Number of atoms: 54 / Formula weight: 372.413 / Formal charge: 0
Others

1csb

0A6

ILE

PRO

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CSB / Subcomponent: 0A6, ILE, PRO
History
Create componentMar 25, 2008
Modify descriptorJun 4, 2011
Modify subcomponent listAug 18, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)OCC)C(C)CC)CCC1
CACTVS 3.341CCOC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)CC(C(=O)OCC)O

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)[C@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C[C@H](C(=O)OCC)O

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InChI

InChI 1.03InChI=1S/C17H28N2O7/c1-4-10(3)14(15(22)19-8-6-7-11(19)16(23)24)18-13(21)9-12(20)17(25)26-5-2/h10-12,14,20H,4-9H2,1-3H3,(H,18,21)(H,23,24)/t10-,11-,12+,14-/m0/s1

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InChIKey

InChI 1.03XMBVSOIOHZNPHI-FMSGJZPZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
OpenEye OEToolkits 1.5.0(2S)-1-[(2S,3S)-2-[[(3R)-4-ethoxy-3-hydroxy-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1csb:
Crystal structure of cathepsin b inhibited with CA030 at 2.1 angstroms resolution: A basis for the design of specific epoxysuccinyl inhibitors

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