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DNS : Summary
Code ![](/pdbe/static/images/help.png)
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DNS
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One-letter code ![](/pdbe/static/images/help.png)
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K
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Molecule name ![](/pdbe/static/images/help.png)
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N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE
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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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C18 H25 N3 O4 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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379.474 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(O)C(N)CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C |
SMILES
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CACTVS |
3.341 |
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[CH](N)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[C@H](N)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VQPRNSWQIAHPMS-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (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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L-PEPTIDE LINKING
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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LYS
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Defined at ![](/pdbe/static/images/help.png)
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2005-02-22
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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DNS : Atoms of Molecule
Total Number of Atoms: 51
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
4.31 |
-3.814 |
0.23 |
2 |
N1 |
N |
N1 |
N |
N |
N |
0 |
4.912 |
-2.488 |
0.422 |
3 |
C2 |
C |
C2 |
N |
N |
N |
0 |
6.184 |
-2.492 |
-0.313 |
4 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
4.08 |
-1.575 |
-0.223 |
5 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
3.845 |
-1.682 |
-1.577 |
6 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
3.016 |
-0.775 |
-2.229 |
7 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
2.417 |
0.243 |
-1.552 |
8 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
2.63 |
0.388 |
-0.171 |
9 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
2.024 |
1.429 |
0.554 |
10 |
S |
S |
S |
N |
N |
N |
0 |
0.979 |
2.587 |
-0.265 |
11 |
OA |
O |
OA |
N |
N |
N |
0 |
1.697 |
3.006 |
-1.417 |
12 |
OB |
O |
OB |
N |
N |
N |
0 |
0.483 |
3.446 |
0.752 |
13 |
NZ |
N |
NZ |
N |
N |
N |
0 |
-0.335 |
1.755 |
-0.832 |
14 |
CE |
C |
CE |
N |
N |
N |
0 |
-1.26 |
1.117 |
0.109 |
15 |
CD |
C |
CD |
N |
N |
N |
0 |
-2.566 |
0.777 |
-0.611 |
16 |
CG |
C |
CG |
N |
N |
N |
0 |
-3.532 |
0.112 |
0.371 |
17 |
CB |
C |
CB |
N |
N |
N |
0 |
-4.838 |
-0.229 |
-0.349 |
18 |
CA |
C |
CA |
S |
N |
N |
0 |
-5.804 |
-0.894 |
0.633 |
19 |
C |
C |
C |
N |
N |
N |
0 |
-7.133 |
-1.118 |
-0.042 |
20 |
OXT |
O |
O |
N |
N |
Y |
0 |
-8.004 |
-0.104 |
-0.16 |
21 |
O |
O |
OXT |
N |
N |
N |
0 |
-7.413 |
-2.21 |
-0.477 |
22 |
N |
N |
N |
N |
N |
N |
0 |
-5.251 |
-2.185 |
1.066 |
23 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
2.255 |
1.542 |
1.891 |
24 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
3.079 |
0.636 |
2.556 |
25 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
3.678 |
-0.387 |
1.886 |
26 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
3.467 |
-0.533 |
0.506 |
27 |
H11A |
H |
1H1 |
N |
N |
N |
0 |
3.358 |
-3.861 |
0.76 |
28 |
H12 |
H |
2H1 |
N |
N |
N |
0 |
4.143 |
-3.988 |
-0.833 |
29 |
H13 |
H |
3H1 |
N |
N |
N |
0 |
4.981 |
-4.578 |
0.622 |
30 |
H21 |
H |
1H2 |
N |
N |
N |
0 |
6.006 |
-2.791 |
-1.346 |
31 |
H22 |
H |
2H2 |
N |
N |
N |
0 |
6.618 |
-1.493 |
-0.294 |
32 |
H23 |
H |
3H2 |
N |
N |
N |
0 |
6.872 |
-3.196 |
0.155 |
33 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.309 |
-2.48 |
-2.138 |
34 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.847 |
-0.879 |
-3.291 |
35 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.777 |
0.938 |
-2.076 |
36 |
HZ |
H |
HNZ |
N |
N |
N |
0 |
-0.493 |
1.689 |
-1.786 |
37 |
HE3 |
H |
1HE |
N |
N |
N |
0 |
-0.811 |
0.203 |
0.498 |
38 |
HE2 |
H |
2HE |
N |
N |
N |
0 |
-1.467 |
1.8 |
0.934 |
39 |
HD3 |
H |
1HD |
N |
N |
N |
0 |
-3.016 |
1.691 |
-1.0 |
40 |
HD2 |
H |
2HD |
N |
N |
N |
0 |
-2.359 |
0.095 |
-1.436 |
41 |
HG3 |
H |
1HG |
N |
N |
N |
0 |
-3.083 |
-0.802 |
0.76 |
42 |
HG2 |
H |
2HG |
N |
N |
N |
0 |
-3.739 |
0.794 |
1.196 |
43 |
HB3 |
H |
1HB |
N |
N |
N |
0 |
-5.288 |
0.685 |
-0.738 |
44 |
HB2 |
H |
2HB |
N |
N |
N |
0 |
-4.631 |
-0.911 |
-1.174 |
45 |
HA |
H |
HA |
N |
N |
N |
0 |
-5.942 |
-0.249 |
1.501 |
46 |
HO |
H |
HO |
N |
N |
N |
0 |
-8.857 |
-0.248 |
-0.593 |
47 |
H |
H |
1HN |
N |
N |
N |
0 |
-5.961 |
-2.632 |
1.626 |
48 |
H2 |
H |
2HN |
N |
N |
Y |
0 |
-5.141 |
-2.746 |
0.234 |
49 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.791 |
2.345 |
2.445 |
50 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.243 |
0.746 |
3.617 |
51 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.314 |
-1.083 |
2.414 |
DNS : Chemical Bonds
Total Number of Bonds: 52
DNS : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
DNS |
1wz1 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724129205664) |
Bound ligand
|
1 |
1 |
DNS |
2k6r ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724129205664) |
Polymer component
|
1 |
1 |
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