Chemical Components in the PDB

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6H3 : Summary

Code

6H3

One-letter code

X

Molecule name

N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
OpenEye OEToolkits 2.0.4 ~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide

Formula

C24 H28 Cl N7 O

Formal charge

0

Molecular weight

465.978 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl
SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl
SMILES OpenEye OEToolkits 2.0.4 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl
Canonical SMILES OpenEye OEToolkits 2.0.4 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl

IUPAC InChI

InChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30)

IUPAC InChI key

IIMJCIGRKJCCHT-UHFFFAOYSA-N
6H3

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-08

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned