ChemComp-3X4: N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl...

Basic information

• Entry: Database: PDB chemical components / ID: 3X4
• Name: Name: N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine

Chemical information

Composition

Formula: C₂₀H₂₆N₄O₆ / Number of atoms: 56 / Formula weight: 418.444 / Formal charge: 0

Others

4x3v

51X

AIB

DLY

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X3V / Subcomponent: 51X, AIB, DLY

History

Create component	Dec 2, 2014
Modify subcomponent list	Jul 14, 2015
Initial release	Nov 11, 2015

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

Details

SMILES

• ACDLabs 12.01: C(C(NCCCCC(C(O)=O)N)=O)(NC(=O)CN2C(=O)c1ccccc1C2=O)(C)C
• CACTVS 3.385: CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[CH](N)C(O)=O
• OpenEye OEToolkits 1.9.2: CC(C)(C(=O)NCCCCC(C(=O)O)N)NC(=O)CN1C(=O)c2ccccc2C1=O

SMILES CANONICAL

• CACTVS 3.385: CC(C)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCCCC[C@@H](N)C(O)=O
• OpenEye OEToolkits 1.9.2: CC(C)(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CN1C(=O)c2ccccc2C1=O

InChI

• InChI 1.03: InChI=1S/C20H26N4O6/c1-20(2,19(30)22-10-6-5-9-14(21)18(28)29)23-15(25)11-24-16(26)12-7-3-4-8-13(12)17(24)27/h3-4,7-8,14H,5-6,9-11,21H2,1-2H3,(H,22,30)(H,23,25)(H,28,29)/t14-/m1/s1

InChIKey

• InChI 1.03: HSKHXKLBWCBTSW-CQSZACIVSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~6~-{N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-2-methyl-D-alanyl}-D-lysine
• OpenEye OEToolkits 1.9.2: (2R)-2-azanyl-6-[[2-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethanoylamino]-2-methyl-propanoyl]amino]hexanoic acid

PDB entries

Showing all 1 items

PDB-4x3v:
Crystal structure of human ribonucleotide reductase 1 bound to inhibitor