Chemical Components in the PDB

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FPX : Summary

Code

FPX

One-letter code

X

Molecule name

N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.2 N-[4-methyl-3-(8-methyl-7-oxidanylidene-2-phenylazanyl-pyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

Formula

C29 H22 F3 N5 O2

Formal charge

0

Molecular weight

529.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)C(=O)Nc5cc(C4=Cc2c(nc(nc2)Nc3ccccc3)N(C4=O)C)c(cc5)C
SMILES CACTVS 3.370 CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C
SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1C2=Cc3cnc(nc3N(C2=O)C)Nc4ccccc4)NC(=O)c5cccc(c5)C(F)(F)F
Canonical SMILES CACTVS 3.370 CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1C2=Cc3cnc(nc3N(C2=O)C)Nc4ccccc4)NC(=O)c5cccc(c5)C(F)(F)F

IUPAC InChI

InChI=1S/C29H22F3N5O2/c1-17-11-12-22(34-26(38)18-7-6-8-20(13-18)29(30,31)32)15-23(17)24-14-19-16-33-28(35-21-9-4-3-5-10-21)36-25(19)37(2)27(24)39/h3-16H,1-2H3,(H,34,38)(H,33,35,36)

IUPAC InChI key

IMLLFFIWQIAPHC-UHFFFAOYSA-N
FPX

wwPDB Information

Atom count

61 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-05

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned