![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
94I : Summary
Code ![](/pdbe/static/images/help.png)
|
94I
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C16 H21 N9 O
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
355.398 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1c(cncn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3 |
Canonical SMILES
|
CACTVS |
3.385 |
NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
[H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2cncnc2)N3CCCCCC3)N |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BIKUTIAECDVFLJ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
47 (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)
|
2018-02-16
|
Last modified at ![](/pdbe/static/images/help.png)
|
2018-12-14
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|