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LG1 : Summary
Code ![](/pdbe/static/images/help.png)
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LG1
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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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3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM
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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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C22 H17 F2 N2
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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347.381 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 |
Fc5cc4c2c1c(cc(cc1c3c([n+]2C)ccc(F)c3)C)N(c4cc5)C |
SMILES
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CACTVS |
3.341 |
CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F |
Canonical SMILES
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CACTVS |
3.341 |
CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H17F2N2/c1-12-8-16-15-10-13(23)4-6-18(15)26(3)22-17-11-14(24)5-7-19(17)25(2)20(9-12)21(16)22/h4-11H,1-3H3/q+1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FJUYVGXXNUNWDT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (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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2003-04-03
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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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LG1 : 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 |
C05 |
C |
C05 |
N |
Y |
N |
0 |
4.72 |
-0.685 |
-0.182 |
2 |
C06 |
C |
C06 |
N |
Y |
N |
0 |
4.092 |
0.527 |
0.031 |
3 |
C01 |
C |
C01 |
N |
Y |
N |
0 |
2.705 |
0.614 |
0.058 |
4 |
N14 |
N |
N14 |
N |
N |
N |
0 |
2.085 |
1.843 |
0.238 |
5 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
0.717 |
1.999 |
0.084 |
6 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
0.129 |
3.248 |
-0.031 |
7 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-1.248 |
3.374 |
-0.156 |
8 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-2.07 |
2.267 |
-0.163 |
9 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-1.506 |
0.999 |
-0.054 |
10 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-2.31 |
-0.228 |
-0.023 |
11 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-3.693 |
-0.194 |
-0.188 |
12 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
-4.413 |
-1.369 |
-0.159 |
13 |
F30 |
F |
F30 |
N |
N |
N |
0 |
-5.755 |
-1.34 |
-0.317 |
14 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-3.762 |
-2.582 |
0.031 |
15 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-2.408 |
-2.636 |
0.201 |
16 |
C02 |
C |
C02 |
N |
Y |
N |
0 |
1.941 |
-0.565 |
-0.081 |
17 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-1.645 |
-1.461 |
0.194 |
18 |
NP5 |
N |
NP5 |
N |
Y |
N |
1 |
-0.315 |
-1.48 |
0.404 |
19 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.481 |
-0.485 |
0.098 |
20 |
C03 |
C |
C03 |
N |
Y |
N |
0 |
2.591 |
-1.765 |
-0.353 |
21 |
C04 |
C |
C04 |
N |
Y |
N |
0 |
3.97 |
-1.83 |
-0.391 |
22 |
F08 |
F |
F08 |
N |
N |
N |
0 |
4.584 |
-3.011 |
-0.621 |
23 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-0.108 |
0.864 |
0.04 |
24 |
C34 |
C |
C34 |
N |
N |
N |
0 |
0.224 |
-2.625 |
1.149 |
25 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-1.853 |
4.749 |
-0.282 |
26 |
C33 |
C |
C33 |
N |
N |
N |
0 |
2.896 |
3.017 |
0.566 |
27 |
H09 |
H |
H09 |
N |
N |
N |
0 |
5.798 |
-0.736 |
-0.182 |
28 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.724 |
1.393 |
0.167 |
29 |
H26 |
H |
H26 |
N |
N |
N |
0 |
0.721 |
4.151 |
-0.04 |
30 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-3.139 |
2.385 |
-0.252 |
31 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-4.203 |
0.747 |
-0.337 |
32 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-4.333 |
-3.499 |
0.041 |
33 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-1.953 |
-3.608 |
0.321 |
34 |
H07 |
H |
H07 |
N |
N |
N |
0 |
2.032 |
-2.659 |
-0.592 |
35 |
H35 |
H |
H35 |
N |
N |
N |
0 |
0.488 |
-3.421 |
0.452 |
36 |
H36 |
H |
H36 |
N |
N |
N |
0 |
1.111 |
-2.315 |
1.7 |
37 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-0.529 |
-2.99 |
1.848 |
38 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-1.912 |
5.024 |
-1.335 |
39 |
H39 |
H |
H39 |
N |
N |
N |
0 |
-2.854 |
4.746 |
0.149 |
40 |
H40 |
H |
H40 |
N |
N |
N |
0 |
-1.231 |
5.47 |
0.248 |
41 |
H43 |
H |
H43 |
N |
N |
N |
0 |
3.728 |
2.718 |
1.203 |
42 |
H41 |
H |
H41 |
N |
N |
N |
0 |
3.282 |
3.46 |
-0.352 |
43 |
H42 |
H |
H42 |
N |
N |
N |
0 |
2.281 |
3.748 |
1.092 |
LG1 : Chemical Bonds
Total Number of Bonds: 47
LG1 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
LG1 |
1nzm ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724123676570) |
Bound ligand
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2 |
1 |
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