6FE6

Solution structure of a last generation P2-P4 macrocyclic inhibitor

Spectrometer

Experimental method: SOLUTION NMR

Spectrometer ID	Spectrometer maker	Spectrometer model	Spectrometer type	Spectrometer field strength
1	Bruker	AVANCE		700

Experiment

experiment id	conditions id	solution id	Experiment type
1	1	1	2D 1H-15N HSQC
10	1	1	3D 1H-15N NOESY
11	1	2	3D 1H-13C NOESY aliphatic
12	1	1	3D 1H-15N TOCSY
13	1	2	3D 1H-13C NOESY aromatic
14	1	3	F1-edited, F3-filtered 3D HMQC-NOESY
15	1	3	double-filtered [F1-C/N,F2-C/N]-NOESY
2	1	2	2D 1H-15N HSQC
3	1	3	2D 1H-13C HSQC aliphatic
4	1	2	3D HNCO
5	1	2	3D HNCA
6	1	2	3D HN(CO)CA
7	1	3	2D 1H-13C HSQC aromatic
8	1	2	3D CBCANH
9	1	2	3D CBCA(CO)NH

NMR Sample

conditions id	NMR sample pH	NMR sample pressure	NMR sample temperature
1	6.8	1	308

Conformers

Conformers Calculated Total Number	18
Conformers Submitted Total Number	18