ChemComp-4WK: (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan...

Basic information

• Entry: Database: PDB chemical components / ID: 4WK
• Name: Name: (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium

Chemical information

Composition

Formula: C₈H₁₈N₃O₂ / Number of atoms: 31 / Formula weight: 188.247 / Formal charge: 1

Others

5c0k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4WK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C0K

History

Create component	Jun 12, 2015
Create component	Jun 16, 2015
Initial release	Aug 12, 2015

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Details

SMILES

• ACDLabs 12.01: CC(C)C(C(=O)N)NC(C([NH3+])C)=O
• CACTVS 3.385: CC(C)[CH](NC(=O)[CH](C)[NH3+])C(N)=O
• OpenEye OEToolkits 1.9.2: CC(C)C(C(=O)N)NC(=O)C(C)[NH3+]

SMILES CANONICAL

• CACTVS 3.385: CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O
• OpenEye OEToolkits 1.9.2: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)[NH3+]

InChI

• InChI 1.03: InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1

InChIKey

• InChI 1.03: XIMNOSWWKHYSER-WDSKDSINSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium
• OpenEye OEToolkits 1.9.2: [(2S)-1-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]azanium

PDB entries

Showing all 1 items

PDB-5c0k:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3