Chemical Components in the PDB

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PB4 : Summary

Code

PB4

One-letter code

X

Molecule name

N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE

Synonyms

PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
OpenEye OEToolkits 1.5.0 N,N'-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide

Formula

C22 H20 F2 N4 O2

Formal charge

0

Molecular weight

410.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2ncnc(C(=O)NCc1ccc(F)c(c1)C)c2)NCc3ccc(F)c(c3)C
SMILES CACTVS 3.341 Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F
Canonical SMILES CACTVS 3.341 Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F

IUPAC InChI

InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)

IUPAC InChI key

PYFRREJCFXFNRR-UHFFFAOYSA-N
PB4

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned