![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
CTI : Summary
Code ![](/pdbe/static/images/help.png)
|
CTI
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C21 H18 N O4
|
Formal charge ![](/pdbe/static/images/help.png)
|
1
|
Molecular weight ![](/pdbe/static/images/help.png)
|
348.372 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5 |
SMILES
|
CACTVS |
3.370 |
COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5 |
Canonical SMILES
|
CACTVS |
3.370 |
COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LLEJIEBFSOEYIV-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
44 (26 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2010-12-21
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
CTI : Atoms of Molecule
Total Number of Atoms: 44
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
2.895 |
0.937 |
-0.242 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.0 |
-0.098 |
0.029 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.516 |
-1.417 |
0.131 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
3.901 |
-1.627 |
0.187 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.566 |
0.1 |
0.242 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-0.262 |
-1.047 |
0.163 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
0.296 |
-2.332 |
0.097 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
1.634 |
-2.519 |
0.119 |
9 |
N9 |
N |
N9 |
N |
Y |
N |
1 |
0.005 |
1.26 |
0.586 |
10 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-1.713 |
-0.856 |
0.108 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-2.204 |
0.468 |
0.239 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-1.283 |
1.494 |
0.507 |
13 |
C13 |
C |
C13 |
N |
N |
N |
0 |
0.794 |
2.33 |
1.204 |
14 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-4.441 |
-0.364 |
-0.066 |
15 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-3.947 |
-1.664 |
-0.144 |
16 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-2.605 |
-1.912 |
-0.063 |
17 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-3.582 |
0.706 |
0.118 |
18 |
O18 |
O |
O18 |
N |
N |
N |
0 |
-4.072 |
1.972 |
0.18 |
19 |
O20 |
O |
O20 |
N |
N |
N |
0 |
-5.779 |
-0.145 |
-0.171 |
20 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-4.176 |
2.689 |
-1.051 |
21 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-6.611 |
-1.291 |
-0.36 |
22 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
4.254 |
0.709 |
-0.253 |
23 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
4.762 |
-0.575 |
-0.012 |
24 |
O24 |
O |
O24 |
N |
N |
N |
0 |
5.312 |
1.543 |
-0.462 |
25 |
C25 |
C |
C25 |
N |
N |
N |
0 |
6.45 |
0.714 |
-0.734 |
26 |
O26 |
O |
O26 |
N |
N |
N |
0 |
6.122 |
-0.493 |
-0.029 |
27 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.547 |
1.924 |
-0.513 |
28 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.29 |
-2.616 |
0.389 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.354 |
-3.192 |
0.025 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.034 |
-3.522 |
0.126 |
31 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.635 |
2.504 |
0.653 |
32 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.203 |
2.975 |
0.426 |
33 |
H13A |
H |
H13A |
N |
N |
N |
0 |
0.155 |
2.917 |
1.863 |
34 |
H13B |
H |
H13B |
N |
N |
N |
0 |
1.609 |
1.894 |
1.781 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.633 |
-2.488 |
-0.271 |
36 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-2.241 |
-2.927 |
-0.131 |
37 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-3.188 |
2.779 |
-1.503 |
38 |
H19A |
H |
H19A |
N |
N |
N |
0 |
-4.838 |
2.151 |
-1.73 |
39 |
H19B |
H |
H19B |
N |
N |
N |
0 |
-4.58 |
3.683 |
-0.86 |
40 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-6.325 |
-1.801 |
-1.28 |
41 |
H21A |
H |
H21A |
N |
N |
N |
0 |
-6.491 |
-1.97 |
0.484 |
42 |
H21B |
H |
H21B |
N |
N |
N |
0 |
-7.653 |
-0.976 |
-0.428 |
43 |
H25 |
H |
H25 |
N |
N |
N |
0 |
6.549 |
0.525 |
-1.803 |
44 |
H25A |
H |
H25A |
N |
N |
N |
0 |
7.361 |
1.162 |
-0.335 |
CTI : Chemical Bonds
Total Number of Bonds: 48
CTI : Used in PDB Entries
Total Number of PDB Entries: 6
|