dimethyacetamide dihydrate

Ile at position 1 was replaced with cyclohexylalanine (Cha). @Jul. 2003
Published: Akiko Asano, Takeshi Yamada, Atsushi Numata and Mitsunobu Doi
cyclo(-Cha-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz-) N,N-dimethylacetamide dihydrate: a square form of cyclohexylalanine-incorporated ascidiacyclamide having the strongest cytotoxicity.
Acta Cryst. C59, o488-o490 (2003).
Copyright © International Union of Crystallography

To display teh left figure in your brawser, a tool, Chime, is necessary.

     Wireframe: back to the first drawing
     Space fill for solvents
     Peptide only

Click buttons to show different views, and molecule will be rotated by your mouse.

Shift and click = zoom; Option and click = translate

X-Ray Data Summary
weight 920.19
space groupP21
Cell Crystal
a 13.283(2) Ang. description block
b 14.153(2) Ang. colour Colorless
c 13.452(2) Ang. size (mm) 0.4x0.25x0.20
alpha 90 deg. Dx (g/ml) 1.253
beta 105.252(2) deg. F(000) 988
gamma 90 deg. mu 0.170
volume 2439.8(7) Ang^3 wavelength (A)0.71073
Z 2
Diffrn measurementRefinementspace
device type Bruker AXS SMART APEX    Flack x parameter -0.06(6)
Rint 0.0228 parameters 584
T 90 K restraints 1
theta max (deg.) 28.30 R_factor_gt 0.0506
reflections obs.22268 wR_factor_gt 0.1316
reflections for ref. 9973 .gt. 2sigma(I) dela rho_max 0.852 e/A^3
delta rho_min -0.348 e/A^3
Structure shift/su_max 0.004
solutionSHELXS-97 Goodness of fit 1.044
refinementSHELXL-97 fraction for theta max  0.956

Get PDB coordinates
Appendix: 1H-NMR chart (GIF, 84KB), CD spectra (GIF, 72KB).

Back to the structure index