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- ChemComp-77B: BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 77B
NameName: benzyl N-({(2S,3S)-3-[(benzylamino)carbonyl]oxiran-2-yl}carbonyl)-L-isoleucyl-L-prolinate
Synonyms: CA077; N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER

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Chemical information

Composition
Formula: C29H35N3O6 / Number of atoms: 73 / Formula weight: 521.605 / Formal charge: 0
Others

2dcc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 77B / Model coordinates PDB-ID: 2DCC
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)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C4OC4C(=O)NCc3ccccc3
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O)N3CCC[CH]3C(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)N1CCCC1C(=O)OCc2ccccc2)NC(=O)C3C(O3)C(=O)NCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)OCc2ccccc2)NC(=O)[C@@H]3[C@H](O3)C(=O)NCc4ccccc4

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InChI

InChI 1.03InChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-,25-/m0/s1

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InChIKey

InChI 1.03NFVQITLYIOBLMG-WIGBTLJFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzyl N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate
OpenEye OEToolkits 1.5.0phenylmethyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(phenylmethylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-2dcc:
X-ray crystal structure analysis of bovine spleen cathepsin B-CA077 complex

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