BIRD-PRD_000771: Peptide aldehyde inhibitor Ac-NSTSQ-H

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000771
• Status: Status: REF ONLY
• Name: Peptide aldehyde inhibitor Ac-NSTSQ-H

BIRD information

• Type: Polypeptide / Enzyme inhibitor
• Downloads: Molecular definition / Chemical definition / Family definition

Annotation

• Function: Inhibitor of 3C-like proteinase, EC: 3.4.22.-EC: Inhibitor of 3C-like proteinase, EC: 3.4.22.- / Info source: PubMed: 21854807

External info

• PubChem: 53352203

Family

glutamine aldehyde containing peptide inhibitors

Peptide aldehyde inhibitor Ac-NSFSQ-H / Peptide aldehyde inhibitor Ac-DSFDQ-H / Peptide aldehyde inhibitor Ac-NSTSQ-H / Peptide aldehyde inhibitor Ac-ESTLQ-H

Chemical information

Composition

Formula: C₂₁H₃₇N₇O₁₁ / Formula weight: 563.559

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(CCC(=O)N)CO)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)N)CO)C(O)C
• CACTVS 3.370: C[CH](O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(C)=O)C(=O)N[CH](CO)C(=O)N[CH](CO)CCC(N)=O
• OpenEye OEToolkits 1.7.6: CC(C(C(=O)NC(CO)C(=O)NC(CCC(=O)N)CO)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C)O

SMILES CANONICAL

• CACTVS 3.370: C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)CCC(N)=O
• OpenEye OEToolkits 1.7.6: C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)C)O

InChI

• InChI 1.03: InChI=1S/C21H37N7O11/c1-9(32)17(21(39)27-13(7-30)19(37)25-11(6-29)3-4-15(22)34)28-20(38)14(8-31)26-18(36)12(5-16(23)35)24-10(2)33/h9,11-14,17,29-32H,3-8H2,1-2H3,(H2,22,34)(H2,23,35)(H,24,33)(H,25,37)(H,26,36)(H,27,39)(H,28,38)/t9?,11-,12?,13-,14?,17?/m0/s1

InChIKey

• InChI 1.03: KCJGBQVFNXUOCD-MIZWBZGMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~2~-acetyl-L-asparaginyl-L-seryl-L-threonyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-serinamide
• OpenEye OEToolkits 1.7.6: (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]butanediamide

PDB entries

Showing all 1 items

PDB-3snc:
Crystal structure of SARS coronavirus main protease complexed with Ac-NSTSQ-H (soaking)