Chemical Components in the PDB

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FU9 : Summary

Code

FU9

One-letter code

X

Molecule name

3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid

Synonyms

CX-5279

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid
OpenEye OEToolkits 1.7.0 3-(cyclopropylamino)-5-[[3-(trifluoromethyl)phenyl]amino]pyrimido[4,5-c]quinoline-8-carboxylic acid

Formula

C22 H16 F3 N5 O2

Formal charge

0

Molecular weight

439.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)Nc5nc2cc(C(=O)O)ccc2c3c5nc(nc3)NC4CC4
SMILES CACTVS 3.370 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F

IUPAC InChI

InChI=1S/C22H16F3N5O2/c23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19/h1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30)

IUPAC InChI key

UXZATHOFDZQOMY-UHFFFAOYSA-N
FU9

wwPDB Information

Atom count

48 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned