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- ChemComp-I0X: Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybenzyl)-3-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0X
NameName: Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybenzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide
Synonyms: Z-Phe-Tyr(t-Bu)-diazomethylketone

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C31H34N4O5 / Number of atoms: 74 / Formula weight: 542.625 / Formal charge: 0
Others

3of9

PHQ

PHE

TY1

0HQ

Type: peptide-like / PDB classification: HETAIN / Three letter code: I0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OF9 / Subcomponent: PHQ, PHE, TY1, 0HQ
History
Create componentNov 1, 2010
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / SureChEMBL / 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 12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)\\C=[N+]=[N-])Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3
CACTVS 3.385CC(C)(C)Oc1ccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1
OpenEye OEToolkits 1.7.5CC(C)(C)Oc1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1
OpenEye OEToolkits 1.7.5CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C31H34N4O5/c1-31(2,3)40-25-16-14-23(15-17-25)18-26(28(36)20-33-32)34-29(37)27(19-22-10-6-4-7-11-22)35-30(38)39-21-24-12-8-5-9-13-24/h4-17,20,26-27H,18-19,21H2,1-3H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1

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InChIKey

InChI 1.03CGONKNHDBTYOOC-SVBPBHIXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-diazo-3-oxobutan-2-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.0phenylmethyl N-[(2S)-1-[[(2S)-4-diazo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3of9:
Structural Basis for Irreversible Inhibition of Human Cathepsin L by a Diazomethylketone Inhibitor

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