ChemComp-D7G: ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXOPROPYL)AMI...

Basic information

• Entry: Database: PDB chemical components / ID: D7G
• Name: Name: ((1S)-1-((((1S)-1-benzyl-3-(cyclopropylamino)-2,3-dioxopropyl)amino)carbonyl)-3-methylbutyl)carbamic acid 5-methoxy-3-oxapentyl ester; Synonyms: SNJ-1945

Chemical information

Composition

Formula: C₂₅H₃₇N₃O₇ / Number of atoms: 72 / Formula weight: 491.577 / Formal charge: 0

Others

2g8j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D7G / Model coordinates PDB-ID: 2G8J

History

Create component	Mar 8, 2006
Modify descriptor	Jun 4, 2011
Modify synonyms	Mar 1, 2021

• External links: UniChem / ChemSpider / BindingDB / Brenda / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(C(=O)NC1CC1)C(NC(=O)C(NC(=O)OCCOCCOC)CC(C)C)Cc2ccccc2
• CACTVS 3.341: COCCOCCOC(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)C(=O)NC2CC2
• OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC

SMILES CANONICAL

• CACTVS 3.341: COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2
• OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC

InChI

• InChI 1.03: InChI=1S/C25H37N3O7/c1-17(2)15-21(28-25(32)35-14-13-34-12-11-33-3)23(30)27-20(16-18-7-5-4-6-8-18)22(29)24(31)26-19-9-10-19/h4-8,17,19-21H,9-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-/m0/s1

InChIKey

• InChI 1.03: PMEQLUMDXFJNRY-SFTDATJTSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-[(1S)-1-benzyl-3-(cyclopropylamino)-2,3-dioxopropyl]-N~2~-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-L-leucinamide
• OpenEye OEToolkits 1.5.0: 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenyl-butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate

PDB entries

Showing all 1 items

PDB-2g8j:
Calpain 1 proteolytic core in complex with SNJ-1945, a alpha-ketoamide-type inhibitor.