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HT5 : Summary
Code ![](/pdbe/static/images/help.png)
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HT5
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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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(4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium
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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 H25 N O2 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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271.419 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(NC1C(O)=[S+]CC1)CCCCCCCCC |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCC(=O)N[CH]1CCSC1=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCC(=O)NC1CCSC1=O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCC(=O)N[C@H]1CCSC1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCC(=O)N[C@H]1CCSC1=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H25NO2S/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PZUMIWRJDZWNPN-LBPRGKRZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (18 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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2007-09-19
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Last modified at ![](/pdbe/static/images/help.png)
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2020-01-14
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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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HT5 : Atoms of Molecule
Total Number of Atoms: 43
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-1.507 |
-0.282 |
1.178 |
2 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-1.532 |
0.4 |
0.176 |
3 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-2.71 |
0.831 |
-0.317 |
4 |
SD |
S |
SD |
N |
N |
N |
0 |
-6.129 |
-0.854 |
-0.261 |
5 |
C11 |
C |
C11 |
S |
N |
N |
0 |
-3.961 |
0.475 |
0.357 |
6 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-4.418 |
-0.875 |
-0.124 |
7 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-3.698 |
-1.819 |
-0.374 |
8 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-5.016 |
1.541 |
0.058 |
9 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-6.392 |
0.874 |
0.245 |
10 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-0.245 |
0.771 |
-0.515 |
11 |
C2 |
C |
C2 |
N |
N |
N |
0 |
0.936 |
0.165 |
0.246 |
12 |
C1 |
C |
C1 |
N |
N |
N |
0 |
2.242 |
0.542 |
-0.455 |
13 |
C50 |
C |
C50 |
N |
N |
N |
0 |
3.423 |
-0.065 |
0.306 |
14 |
C8 |
C |
C8 |
N |
N |
N |
0 |
9.704 |
-0.147 |
-0.275 |
15 |
C6 |
C |
C6 |
N |
N |
N |
0 |
8.397 |
-0.524 |
0.427 |
16 |
C3 |
C |
C3 |
N |
N |
N |
0 |
4.729 |
0.312 |
-0.395 |
17 |
C4 |
C |
C4 |
N |
N |
N |
0 |
5.91 |
-0.294 |
0.366 |
18 |
C5 |
C |
C5 |
N |
N |
N |
0 |
7.217 |
0.083 |
-0.335 |
19 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.789 |
0.433 |
1.433 |
20 |
H141 |
H |
H141 |
N |
N |
N |
0 |
-7.136 |
1.349 |
-0.394 |
21 |
H142 |
H |
H142 |
N |
N |
N |
0 |
-6.7 |
0.922 |
1.289 |
22 |
H131 |
H |
H131 |
N |
N |
N |
0 |
-4.91 |
2.375 |
0.75 |
23 |
H132 |
H |
H132 |
N |
N |
N |
0 |
-4.909 |
1.893 |
-0.969 |
24 |
HA |
H |
HA |
N |
N |
N |
0 |
-2.73 |
1.377 |
-1.119 |
25 |
H9C1 |
H |
H9C1 |
N |
N |
N |
0 |
-0.256 |
0.387 |
-1.535 |
26 |
H9C2 |
H |
H9C2 |
N |
N |
N |
0 |
-0.144 |
1.856 |
-0.537 |
27 |
H2C1 |
H |
H2C1 |
N |
N |
N |
0 |
0.947 |
0.549 |
1.266 |
28 |
H2C2 |
H |
H2C2 |
N |
N |
N |
0 |
0.835 |
-0.92 |
0.268 |
29 |
H1C1 |
H |
H1C1 |
N |
N |
N |
0 |
2.231 |
0.157 |
-1.475 |
30 |
H1C2 |
H |
H1C2 |
N |
N |
N |
0 |
2.343 |
1.627 |
-0.477 |
31 |
H501 |
H |
H501 |
N |
N |
N |
0 |
3.434 |
0.32 |
1.326 |
32 |
H502 |
H |
H502 |
N |
N |
N |
0 |
3.322 |
-1.15 |
0.329 |
33 |
H3C1 |
H |
H3C1 |
N |
N |
N |
0 |
4.719 |
-0.072 |
-1.414 |
34 |
H3C2 |
H |
H3C2 |
N |
N |
N |
0 |
4.83 |
1.397 |
-0.417 |
35 |
H4C1 |
H |
H4C1 |
N |
N |
N |
0 |
5.921 |
0.091 |
1.386 |
36 |
H4C2 |
H |
H4C2 |
N |
N |
N |
0 |
5.809 |
-1.379 |
0.389 |
37 |
H5C1 |
H |
H5C1 |
N |
N |
N |
0 |
7.317 |
1.168 |
-0.357 |
38 |
H5C2 |
H |
H5C2 |
N |
N |
N |
0 |
7.206 |
-0.302 |
-1.354 |
39 |
H6C1 |
H |
H6C1 |
N |
N |
N |
0 |
8.297 |
-1.609 |
0.449 |
40 |
H6C2 |
H |
H6C2 |
N |
N |
N |
0 |
8.408 |
-0.139 |
1.446 |
41 |
H8C1 |
H |
H8C1 |
N |
N |
N |
0 |
9.693 |
-0.531 |
-1.294 |
42 |
H8C2 |
H |
H8C2 |
N |
N |
N |
0 |
9.804 |
0.938 |
-0.297 |
43 |
H8C3 |
H |
H8C3 |
N |
N |
N |
0 |
10.545 |
-0.579 |
0.268 |
HT5 : Chemical Bonds
Total Number of Bonds: 43
HT5 : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
HT5 |
2vc7 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724264878412) |
Bound ligand
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4 |
1 |
HT5 |
4kf1 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724264878412) |
Bound ligand
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4 |
1 |
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