![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
ISF : Summary
Code ![](/pdbe/static/images/help.png)
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ISF
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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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P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID
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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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C14 H11 I O3 S
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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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386.205 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=C(c1ccc(cc1)C(C(=O)O)C)c2sc(I)cc2 |
SMILES
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CACTVS |
3.341 |
C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UIZPHGUBGPJBAR-QMMMGPOBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (19 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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1999-07-08
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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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ISF : Atoms of Molecule
Total Number of Atoms: 30
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
S1 |
S |
S1 |
N |
Y |
N |
0 |
-0.263 |
0.066 |
0.988 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-1.991 |
0.097 |
0.545 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-2.606 |
0.073 |
1.791 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.788 |
0.027 |
2.889 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-0.438 |
0.019 |
2.713 |
6 |
I1 |
I |
I1 |
N |
N |
N |
0 |
1.064 |
-0.036 |
4.171 |
7 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-2.602 |
0.141 |
-0.783 |
8 |
O7 |
O |
O7 |
N |
N |
N |
0 |
-3.804 |
0.297 |
-0.896 |
9 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-1.759 |
-0.004 |
-1.989 |
10 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-2.306 |
0.204 |
-3.256 |
11 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-1.514 |
0.067 |
-4.377 |
12 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-0.179 |
-0.276 |
-4.248 |
13 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
0.367 |
-0.49 |
-2.995 |
14 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-0.412 |
-0.351 |
-1.866 |
15 |
C14 |
C |
C14 |
S |
N |
N |
0 |
0.679 |
-0.423 |
-5.477 |
16 |
C15 |
C |
C15 |
N |
N |
N |
0 |
1.23 |
-1.849 |
-5.546 |
17 |
C16 |
C |
C16 |
N |
N |
N |
0 |
1.823 |
0.554 |
-5.41 |
18 |
O17 |
O |
O17 |
N |
N |
N |
0 |
1.93 |
1.296 |
-4.462 |
19 |
O18 |
O |
O18 |
N |
N |
N |
0 |
2.724 |
0.603 |
-6.405 |
20 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.682 |
0.082 |
1.889 |
21 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.209 |
0.003 |
3.884 |
22 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.347 |
0.473 |
-3.359 |
23 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.935 |
0.229 |
-5.358 |
24 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.408 |
-0.759 |
-2.901 |
25 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.016 |
-0.515 |
-0.888 |
26 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.08 |
-0.222 |
-6.365 |
27 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
1.829 |
-2.05 |
-4.657 |
28 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
0.403 |
-2.557 |
-5.594 |
29 |
H153 |
H |
3H15 |
N |
N |
N |
0 |
1.852 |
-1.955 |
-6.435 |
30 |
HO8 |
H |
HO8 |
N |
N |
N |
0 |
3.458 |
1.231 |
-6.362 |
ISF : Chemical Bonds
Total Number of Bonds: 31
ISF : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
ISF |
1pge ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725149788442) |
Bound ligand
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2 |
1 |
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