Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MPZ : Summary

Code

MPZ

One-letter code

X

Molecule name

4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE

Synonyms

4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide
OpenEye OEToolkits 1.5.0 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Formula

C28 H29 N7 O

Formal charge

0

Molecular weight

479.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc3cccc(Nc2nc(c1cccnc1)ccn2)c3)c4ccc(cc4)CN5CCN(CC5)C
SMILES CACTVS 3.341 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3
SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(c3)Nc4nccc(n4)c5cccnc5
Canonical SMILES CACTVS 3.341 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(c3)Nc4nccc(n4)c5cccnc5

IUPAC InChI

InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)

IUPAC InChI key

JHMBUEWQJDGKGS-UHFFFAOYSA-N
MPZ

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned