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- ChemComp-76V: N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76V
NameName: N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-isoleucine
Synonyms: CA076; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-ISOLEUCINE

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Chemical information

Composition
Formula: C18H30N2O7 / Number of atoms: 57 / Formula weight: 386.44 / Formal charge: 0
Others

2dcb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76V / Model coordinates PDB-ID: 2DCB
History
Create componentJan 5, 2006
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
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 10.04O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(C)CC)C1OC1C(=O)OCC
CACTVS 3.341CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N[CH]([CH](C)CC)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C1C(O1)C(=O)OCC

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC

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InChI

InChI 1.03InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1

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InChIKey

InChI 1.03CFABOFMUPCWOPC-LHEWDLALSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-isoleucine
OpenEye OEToolkits 1.5.0(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxiran-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-2dcb:
X-ray crystal structure analysis of bovine spleen cathepsin B-CA076 complex

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