Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

PB3 : Summary

Code

PB3

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H22 N4 O2

Formal charge

0

Molecular weight

374.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2ncnc(C(=O)NCc1cccc(c1)C)c2)NCc3cccc(c3)C
SMILES CACTVS 3.341 Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C
Canonical SMILES CACTVS 3.341 Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C

IUPAC InChI

InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)

IUPAC InChI key

GTBUZLPQANSGGE-UHFFFAOYSA-N
PB3

wwPDB Information

Atom count

50 (28 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

2021-03-13

Status

Released

Obsoleted

Not Assigned