Chemical Components in the PDB

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0UN : Summary

Code

0UN

One-letter code

X

Molecule name

N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 11.02 N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
OpenEye OEToolkits 1.6.1 N-[3-[5-chloro-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Formula

C25 H27 Cl N6 O3

Formal charge

0

Molecular weight

494.973 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(\C=C)Nc4cccc(Oc1nc(ncc1Cl)Nc2ccc(cc2OC)N3CCN(C)CC3)c4
SMILES CACTVS 3.352 COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl
Canonical SMILES CACTVS 3.352 COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl

IUPAC InChI

InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)

IUPAC InChI key

ITTRLTNMFYIYPA-UHFFFAOYSA-N
0UN

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned