Chemical Components in the PDB

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UGI : Summary

Code

UGI

One-letter code

X

Molecule name

5-(6-morpholin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(6-morpholin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

Formula

C18 H21 F3 N6 O

Formal charge

0

Molecular weight

394.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(c(cn1)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1c(c(cnc1N)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F
Canonical SMILES CACTVS 3.385 Nc1cc(c(cn1)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(c(cnc1N)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F

IUPAC InChI

InChI=1S/C18H21F3N6O/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-5-7-28-8-6-26)25-17(24-14)27-3-1-2-4-27/h9-11H,1-8H2,(H2,22,23)

IUPAC InChI key

FOSBFIXEYMDXIL-UHFFFAOYSA-N
UGI

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-31

Last modified at

2017-03-17

Status

Released

Obsoleted

Not Assigned