![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
P7H : Summary
Code ![](/pdbe/static/images/help.png)
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P7H
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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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Meta-Carborane di-propyl-sulfonamide
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Systematic names ![](/pdbe/static/images/help.png)
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Not Assigned
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Formula ![](/pdbe/static/images/help.png)
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C8 H16 B10 N2 O4 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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376.464 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
B1234B567B189B212B33%10B454B656B787C911(B232B715C4%1062CCCS(=O)(=O)N)CCCS(=O)(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
B1234B567B189B212B33%10B454B656B787C911(B232B715C4%1062CCCS(=O)(=O)N)CCCS(=O)(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-8(4-2-6-26(20,23)24)10(7,9)12(7)14(8,10)16(8)13(8,9)11(7,9)15(7,12)17(11,13,16)18(12,14,15)16/h1-6H2,(H2,19,21,22)(H2,20,23,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XTUMZYHPWIIDIL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (26 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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2020-04-16
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Last modified at ![](/pdbe/static/images/help.png)
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2020-08-14
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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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P7H : Atoms of Molecule
Total Number of Atoms: 42
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O50 |
O |
O1 |
N |
N |
N |
0 |
3.333 |
13.341 |
83.911 |
2 |
S45 |
S |
S1 |
N |
N |
N |
0 |
3.915 |
12.111 |
84.549 |
3 |
O48 |
O |
O2 |
N |
N |
N |
0 |
4.37 |
12.147 |
85.977 |
4 |
N49 |
N |
N1 |
N |
N |
N |
0 |
5.233 |
11.47 |
83.645 |
5 |
C42 |
C |
C1 |
N |
N |
N |
0 |
2.738 |
10.733 |
84.263 |
6 |
C40 |
C |
C2 |
N |
N |
N |
0 |
1.936 |
10.851 |
82.908 |
7 |
C24 |
C |
C3 |
N |
N |
N |
0 |
1.43 |
9.554 |
82.128 |
8 |
C7 |
C |
C4 |
N |
N |
N |
0 |
0.393 |
8.62 |
82.864 |
9 |
B10 |
B |
B1 |
N |
N |
N |
0 |
-1.339 |
8.721 |
82.588 |
10 |
B6 |
B |
B2 |
N |
N |
N |
0 |
-0.511 |
9.47 |
84.025 |
11 |
B11 |
B |
B3 |
N |
N |
N |
0 |
-1.91 |
7.149 |
83.174 |
12 |
B5 |
B |
B4 |
N |
N |
N |
0 |
-1.955 |
8.526 |
84.262 |
13 |
B9 |
B |
B5 |
N |
N |
N |
0 |
-0.437 |
7.236 |
82.18 |
14 |
B8 |
B |
B6 |
N |
N |
N |
0 |
0.948 |
7.086 |
83.342 |
15 |
B3 |
B |
B7 |
N |
N |
N |
0 |
0.876 |
8.459 |
84.466 |
16 |
B12 |
B |
B8 |
N |
N |
N |
0 |
-1.443 |
6.919 |
84.898 |
17 |
B2 |
B |
B9 |
N |
N |
N |
0 |
0.336 |
6.846 |
84.981 |
18 |
B4 |
B |
B10 |
N |
N |
N |
0 |
-0.597 |
8.373 |
85.428 |
19 |
C1 |
C |
C5 |
N |
N |
N |
0 |
-0.462 |
6.258 |
83.613 |
20 |
C18 |
C |
C6 |
N |
N |
N |
0 |
-0.395 |
4.762 |
83.5 |
21 |
C27 |
C |
C7 |
N |
N |
N |
0 |
-1.363 |
4.041 |
84.436 |
22 |
C28 |
C |
C8 |
N |
N |
N |
0 |
-0.594 |
3.246 |
85.435 |
23 |
S31 |
S |
S2 |
N |
N |
N |
0 |
-1.598 |
2.367 |
86.648 |
24 |
O34 |
O |
O3 |
N |
N |
N |
0 |
-1.056 |
2.681 |
87.962 |
25 |
O35 |
O |
O4 |
N |
N |
N |
0 |
-2.997 |
2.693 |
86.439 |
26 |
N36 |
N |
N2 |
N |
N |
N |
0 |
-1.29 |
0.868 |
86.291 |
27 |
H1 |
H |
H1 |
N |
N |
N |
0 |
5.588 |
10.656 |
84.104 |
28 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.92 |
11.225 |
82.727 |
29 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.304 |
9.79 |
84.25 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.016 |
10.715 |
85.093 |
31 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.041 |
11.451 |
83.128 |
32 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.584 |
11.401 |
82.21 |
33 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.961 |
9.894 |
81.193 |
34 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.315 |
8.944 |
81.894 |
35 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.635 |
4.479 |
82.464 |
36 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.629 |
4.439 |
83.741 |
37 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.986 |
4.781 |
84.959 |
38 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-2.006 |
3.368 |
83.85 |
39 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.009 |
2.505 |
84.89 |
40 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.072 |
3.933 |
85.977 |
41 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-1.799 |
0.267 |
86.907 |
42 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.565 |
0.687 |
85.347 |
P7H : Chemical Bonds
Total Number of Bonds: 60
P7H : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
P7H |
6yoi ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723922969338) |
Bound ligand
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1 |
1 |
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