Chemical Components in the PDB

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6H4 : Summary

Code

6H4

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C24 H25 Cl N6 O2

Formal charge

0

Molecular weight

464.947 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(ccc(N1CCN(C)CC1)c2)Nc4ncc(Cl)c(Oc3ccccc3NC(\C=C)=O)n4
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)C=C)n3)cc2
SMILES OpenEye OEToolkits 2.0.4 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)C=C)Cl
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)C=C)n3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)C=C)Cl

IUPAC InChI

InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)

IUPAC InChI key

WOQNVLPDIGPVKR-UHFFFAOYSA-N
6H4

wwPDB Information

Atom count

58 (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