![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
1B2 : Summary
Code ![](/pdbe/static/images/help.png)
|
1B2
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C17 H18 N4 O4 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
374.414 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NS(=O)(=O)c3cccc(c1cc2cnnc2cc1)c3)C(N)C(O)C |
SMILES
|
CACTVS |
3.370 |
C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H18N4O4S/c1-10(22)16(18)17(23)21-26(24,25)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-19-20-15/h2-10,16,22H,18H2,1H3,(H,19,20)(H,21,23)/t10-,16+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RDKBQXPBHLCILS-HWPZZCPQSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
44 (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)
|
2012-11-19
|
Last modified at ![](/pdbe/static/images/help.png)
|
2013-09-13
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|