![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
Q9A : Summary
Code ![](/pdbe/static/images/help.png)
|
Q9A
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C12 H16 N8 O2 S2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
368.438 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C2C(CN(c1nnc(NC(C)=O)s1)C2)Nc3nnc(NC(C)=O)s3 |
SMILES
|
CACTVS |
3.385 |
CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn3)nn1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(=O)Nc1nnc(s1)N[C@H]2CCN(C2)c3nnc(s3)NC(=O)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YVDVVIJXVARLFM-QMMMGPOBSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
40 (24 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)
|
2019-10-04
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-10-02
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|