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SMS : Summary
Code ![](/pdbe/static/images/help.png)
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SMS
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C9 H15 N O10 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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361.346 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C)C)N |
SMILES
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CACTVS |
3.341 |
CC1(C)O[CH]2[CH]3O[S](=O)(=O)O[CH]3CO[C]2(CO[S](N)(=O)=O)O1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C |
Canonical SMILES
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CACTVS |
3.341 |
CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GGOAQSGCBDRTHT-JAKMQLQISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (22 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2000-04-12
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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SMS : Atoms of Molecule
Total Number of Atoms: 37
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
S2 |
S |
S2 |
N |
N |
N |
0 |
-0.891 |
-0.177 |
-3.751 |
2 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.528 |
0.069 |
-3.757 |
3 |
O10 |
O |
O10 |
N |
N |
N |
0 |
-0.401 |
0.454 |
-4.926 |
4 |
O9 |
O |
O9 |
N |
N |
N |
0 |
-0.707 |
-1.546 |
-3.416 |
5 |
O8 |
O |
O8 |
N |
N |
N |
0 |
-0.315 |
0.614 |
-2.586 |
6 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-0.325 |
-0.253 |
-1.451 |
7 |
C2 |
C |
C2 |
S |
N |
N |
0 |
0.243 |
0.485 |
-0.238 |
8 |
C5 |
C |
C5 |
R |
N |
N |
0 |
0.015 |
1.419 |
2.436 |
9 |
C3 |
C |
C3 |
S |
N |
N |
0 |
0.525 |
-0.519 |
0.889 |
10 |
C4 |
C |
C4 |
S |
N |
N |
0 |
0.894 |
0.178 |
2.203 |
11 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-0.075 |
2.279 |
1.186 |
12 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-0.634 |
1.52 |
0.12 |
13 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-1.286 |
0.873 |
2.808 |
14 |
S1 |
S |
S1 |
N |
N |
N |
0 |
-1.011 |
-0.521 |
3.385 |
15 |
O7 |
O |
O7 |
N |
N |
N |
0 |
-1.589 |
-1.443 |
2.471 |
16 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-1.299 |
-0.435 |
4.774 |
17 |
O4 |
O |
O4 |
N |
N |
N |
0 |
0.509 |
-0.719 |
3.281 |
18 |
O2 |
O |
O2 |
N |
N |
N |
0 |
1.743 |
-1.155 |
0.415 |
19 |
C7 |
C |
C7 |
N |
N |
N |
0 |
2.385 |
-0.22 |
-0.464 |
20 |
C9 |
C |
C9 |
N |
N |
N |
0 |
3.753 |
0.163 |
0.104 |
21 |
C8 |
C |
C8 |
N |
N |
N |
0 |
2.562 |
-0.852 |
-1.846 |
22 |
O1 |
O |
O1 |
N |
N |
N |
0 |
1.557 |
0.955 |
-0.57 |
23 |
HN11 |
H |
1HN1 |
N |
N |
N |
0 |
-3.08 |
-0.356 |
-4.431 |
24 |
HN12 |
H |
2HN1 |
N |
N |
N |
0 |
-2.935 |
0.638 |
-3.085 |
25 |
HC11 |
H |
1HC1 |
N |
N |
N |
0 |
0.284 |
-1.132 |
-1.661 |
26 |
HC12 |
H |
2HC1 |
N |
N |
N |
0 |
-1.348 |
-0.564 |
-1.24 |
27 |
HC3 |
H |
HC3 |
N |
N |
N |
0 |
-0.289 |
-1.231 |
1.019 |
28 |
HC4 |
H |
HC4 |
N |
N |
N |
0 |
1.955 |
0.424 |
2.242 |
29 |
HC5 |
H |
HC5 |
N |
N |
N |
0 |
0.416 |
2.008 |
3.26 |
30 |
HC61 |
H |
1HC6 |
N |
N |
N |
0 |
-0.708 |
3.144 |
1.387 |
31 |
HC62 |
H |
2HC6 |
N |
N |
N |
0 |
0.921 |
2.618 |
0.906 |
32 |
HC91 |
H |
1HC9 |
N |
N |
N |
0 |
4.378 |
-0.726 |
0.178 |
33 |
HC92 |
H |
2HC9 |
N |
N |
N |
0 |
4.23 |
0.888 |
-0.555 |
34 |
HC83 |
H |
3HC8 |
N |
N |
N |
0 |
1.653 |
-1.388 |
-2.119 |
35 |
HC93 |
H |
3HC9 |
N |
N |
N |
0 |
3.625 |
0.601 |
1.093 |
36 |
HC81 |
H |
1HC8 |
N |
N |
N |
0 |
2.757 |
-0.07 |
-2.58 |
37 |
HC82 |
H |
2HC8 |
N |
N |
N |
0 |
3.401 |
-1.547 |
-1.823 |
SMS : Chemical Bonds
Total Number of Bonds: 39
SMS : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
SMS |
1eou ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725212165270) |
Bound ligand
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1 |
1 |
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