BIRD-PRD_000393: N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-L-prolyl-L-glutamic acid

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000393
• Status: Status: REF ONLY
• Name: N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-L-prolyl-L-glutamic acid

BIRD information

• Type: Peptide-like / Inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₂₁H₃₄N₄O₉ / Formula weight: 486.516

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)O)CCC(=O)O)C1N(C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C)CCC1
• CACTVS 3.370: C[CH](NC(=O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](CCC(O)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)OC(C)(C)C

SMILES CANONICAL

• CACTVS 3.370: C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)OC(C)(C)C

InChI

• InChI 1.03: InChI=1S/C21H34N4O9/c1-11(23-20(33)34-21(3,4)5)16(28)22-12(2)18(30)25-10-6-7-14(25)17(29)24-13(19(31)32)8-9-15(26)27/h11-14H,6-10H2,1-5H3,(H,22,28)(H,23,33)(H,24,29)(H,26,27)(H,31,32)/t11-,12?,13-,14+/m0/s1

InChIKey

• InChI 1.03: KECWTWJLBKYPDJ-FUDCBSFHSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-L-prolyl-L-glutamic acid
• OpenEye OEToolkits 1.7.6: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid

PDB entries

Showing all 1 items

PDB-1hpg:
A glutamic acid specific serine protease utilizes a novel histidine triad in substrate binding