![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
LEK : Summary
Code ![](/pdbe/static/images/help.png)
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LEK
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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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1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine
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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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C19 H19 N3 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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321.439 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 |
CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC |
Canonical SMILES
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CACTVS |
3.385 |
CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BYZRRANZUUJGLQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (23 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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2019-08-09
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-14
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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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LEK : 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 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-4.3 |
-1.055 |
-0.429 |
2 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-4.21 |
0.328 |
-0.428 |
3 |
C6 |
C |
C3 |
N |
N |
N |
0 |
-5.464 |
1.161 |
-0.498 |
4 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-5.946 |
1.436 |
0.862 |
5 |
C7 |
C |
C4 |
N |
N |
N |
0 |
-7.169 |
2.249 |
0.833 |
6 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
-2.979 |
0.944 |
-0.364 |
7 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
4.585 |
-0.622 |
-0.048 |
8 |
C9 |
C |
C6 |
N |
Y |
N |
0 |
-1.822 |
0.172 |
-0.299 |
9 |
C10 |
C |
C7 |
N |
Y |
N |
0 |
-0.387 |
0.501 |
-0.222 |
10 |
C11 |
C |
C8 |
N |
Y |
N |
0 |
0.318 |
1.703 |
-0.188 |
11 |
C12 |
C |
C9 |
N |
Y |
N |
0 |
1.682 |
1.695 |
-0.114 |
12 |
C13 |
C |
C10 |
N |
Y |
N |
0 |
2.378 |
0.484 |
-0.073 |
13 |
C14 |
C |
C11 |
N |
Y |
N |
0 |
3.858 |
0.485 |
0.006 |
14 |
C15 |
C |
C12 |
N |
Y |
N |
0 |
4.585 |
1.613 |
0.14 |
15 |
C3 |
C |
C13 |
N |
Y |
N |
0 |
-3.163 |
-1.832 |
-0.359 |
16 |
C2 |
C |
C14 |
N |
Y |
N |
0 |
-1.91 |
-1.229 |
-0.299 |
17 |
C18 |
C |
C15 |
N |
Y |
N |
0 |
0.3 |
-0.723 |
-0.181 |
18 |
N |
N |
N3 |
N |
Y |
N |
0 |
-0.629 |
-1.747 |
-0.228 |
19 |
C1 |
C |
C16 |
N |
N |
N |
0 |
-0.304 |
-3.175 |
-0.205 |
20 |
C |
C |
C17 |
N |
N |
N |
0 |
-0.269 |
-3.668 |
1.243 |
21 |
C17 |
C |
C18 |
N |
Y |
N |
0 |
1.687 |
-0.723 |
-0.106 |
22 |
C16 |
C |
C19 |
N |
Y |
N |
0 |
5.864 |
-0.49 |
0.031 |
23 |
S |
S |
S1 |
N |
Y |
N |
0 |
6.286 |
1.158 |
0.192 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-5.269 |
-1.529 |
-0.48 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.247 |
2.102 |
-1.004 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-6.23 |
0.619 |
-1.053 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-6.093 |
0.579 |
1.374 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-7.504 |
2.438 |
1.853 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-6.964 |
3.197 |
0.336 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-7.948 |
1.714 |
0.288 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.911 |
2.022 |
-0.364 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.215 |
2.642 |
-0.22 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.225 |
2.628 |
-0.088 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
4.194 |
2.618 |
0.203 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.244 |
-2.909 |
-0.356 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.062 |
-3.73 |
-0.759 |
37 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.671 |
-3.333 |
-0.666 |
38 |
H16 |
H |
H16 |
N |
N |
N |
0 |
0.489 |
-3.114 |
1.797 |
39 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.244 |
-3.51 |
1.704 |
40 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-0.027 |
-4.731 |
1.26 |
41 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.228 |
-1.657 |
-0.074 |
42 |
H20 |
H |
H20 |
N |
N |
N |
0 |
6.57 |
-1.307 |
0.001 |
LEK : Chemical Bonds
Total Number of Bonds: 45
LEK : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
LEK |
6si0 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724265340795) |
Bound ligand
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2 |
1 |
LEK |
6si4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724265340795) |
Bound ligand
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2 |
1 |
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