![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
563 : Summary
Code ![](/pdbe/static/images/help.png)
|
563
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C22 H26 N8 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
434.494 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c2(cc(Nc1cc(nn1)C)nc(n2)Oc3ccc(cc3)NC(=O)\C=C)N4CCN(CC4)C |
SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C |
Canonical SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H26N8O2/c1-4-21(31)23-16-5-7-17(8-6-16)32-22-25-18(24-19-13-15(2)27-28-19)14-20(26-22)30-11-9-29(3)10-12-30/h4-8,13-14H,1,9-12H2,2-3H3,(H,23,31)(H2,24,25,26,27,28) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YXACXIGVXNTPOC-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
58 (32 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2015-08-03
|
Last modified at ![](/pdbe/static/images/help.png)
|
2015-08-28
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|