![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
SC3 : Summary
Code ![](/pdbe/static/images/help.png)
|
SC3
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C18 H23 N6 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
1
|
Molecular weight ![](/pdbe/static/images/help.png)
|
355.414 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C2N(c1nc(n(c1C(=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C |
SMILES
|
CACTVS |
3.341 |
CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C |
Canonical SMILES
|
CACTVS |
3.341 |
CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QFSMMXJBEBXTJP-UHFFFAOYSA-O |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
49 (26 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)
|
2005-08-09
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|