Submission Details

FRA-DIA-b66f7109
Molecule(s):
O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CN3)N1

FRA-DIA-b66f7109-1

O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CN3)N1

3-aminopyridine-like Check Availability on Manifold View
O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CO3)N1

FRA-DIA-b66f7109-2

O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CO3)N1

3-aminopyridine-like Check Availability on Manifold View
O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CCO3)N1

FRA-DIA-b66f7109-3

O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CCO3)N1

3-aminopyridine-like Check Availability on Manifold View
O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CCN3)N1

FRA-DIA-b66f7109-4

O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CCN3)N1

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

Lock the chlorophenol with a heteroatom ring that goes around the "top", i.e. pointing at H41. Same idea as VLA-UCB-1dbca3b4-15, except that VLA goes round the "bottom", bonding to Q189. Reference mols available at this snapshot: https://fragalysis.diamond.ac.uk/viewer/react/projects/231/197. (Using nitrogen as heteroatom raises structure alerts that I do not know how to assess.)

Inspired By:
Discussion:

Contributor: Frank von Deft, Diamond Light Source - Wed, 23 Sep 2020 14:47:30 +0000