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- BIRD-PRD_000670: CBZ-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000670
StatusStatus: Obsoleted
NameCBZ-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph

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BIRD information

TypePeptide-like / Enzyme Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
External info
FamilyAZA-PEPTIDE EPOXIDE INHIBITORS

CBZ-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph / CBZ-ILE-GLU-THR-azaASP-EP-CO-ALA-NH-CH2-PH / CBZ-ASP-GLU-VAL-azaASP-EP-CO-NH-CH2PH ...CBZ-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph / CBZ-ILE-GLU-THR-azaASP-EP-CO-ALA-NH-CH2-PH / CBZ-ASP-GLU-VAL-azaASP-EP-CO-NH-CH2PH / CBZ-ASP-GLU-VAL-azaASP-EP-COO-CH2PH / CBZ-ASP-GLU-VAL-azaASP-EP-CO-N(CH2PH)2

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Chemical information

Composition
Formula: C32H41N5O11 / Formula weight: 671.695 / Formal charge: 0
Others

2cno

PHQ

GLU

VAL

MY0

PEA

Type: peptide-like / PDB classification: HETAIN / Three letter code: M60 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2CNO / Subcomponent: PHQ, GLU, VAL, MY0, PEA
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(NCCc1ccccc1)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CCC(=O)O)C(C)C)CC(=O)O
CACTVS 3.370CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCCc2ccccc2
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)NCCc1ccccc1)O)NC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc2ccccc2
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C32H41N5O11/c1-20(2)28(35-29(44)23(13-14-26(40)41)34-32(47)48-19-22-11-7-4-8-12-22)31(46)36-37(18-27(42)43)25(39)17-24(38)30(45)33-16-15-21-9-5-3-6-10-21/h3-12,20,23-24,28,38H,13-19H2,1-2H3,(H,33,45)(H,34,47)(H,35,44)(H,36,46)(H,40,41)(H,42,43)/t23-,24-,28-/m0/s1

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InChIKey

InChI 1.03WAYWBQVKFMZBCU-QONNDPFASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S,8S)-5-(2-carboxyethyl)-11-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}-3,6,9-trioxo-1-phenyl-8-(propan-2-yl)-2-oxa-4,7,10,11-tetraazatridecan-13-oic acid (non-preferred name)
OpenEye OEToolkits 1.7.0(4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

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PDB entries

Showing all 1 items

PDB-2cno:
Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors.

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