![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
BVO : Summary
Code ![](/pdbe/static/images/help.png)
|
BVO
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C23 H13 F2 N3 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
417.364 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O |
Canonical SMILES
|
CACTVS |
3.385 |
OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H13F2N3O3/c24-17-9-14(10-18(25)19(17)13-5-3-4-12(8-13)11-29)28-21-20(26-27-28)22(30)15-6-1-2-7-16(15)23(21)31/h1-10,29H,11H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | INHJBTZMBKOVDA-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
44 (31 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)
|
2019-03-14
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-03-13
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
BVO : 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 |
C13 |
C |
C1 |
N |
Y |
N |
0 |
-0.837 |
1.792 |
0.723 |
2 |
C15 |
C |
C2 |
N |
Y |
N |
0 |
-2.478 |
0.095 |
0.266 |
3 |
C17 |
C |
C3 |
N |
Y |
N |
0 |
-0.225 |
-0.175 |
-0.528 |
4 |
C20 |
C |
C4 |
N |
Y |
N |
0 |
-4.917 |
0.265 |
-0.22 |
5 |
C21 |
C |
C5 |
N |
Y |
N |
0 |
-6.205 |
-0.217 |
-0.105 |
6 |
C22 |
C |
C6 |
N |
Y |
N |
0 |
-6.453 |
-1.37 |
0.618 |
7 |
C24 |
C |
C7 |
N |
Y |
N |
0 |
-4.121 |
-1.576 |
1.118 |
8 |
C28 |
C |
C8 |
N |
Y |
N |
0 |
6.584 |
-0.756 |
-0.129 |
9 |
C1 |
C |
C9 |
N |
Y |
N |
0 |
4.208 |
-1.185 |
0.029 |
10 |
C2 |
C |
C10 |
N |
Y |
N |
0 |
5.277 |
-0.281 |
-0.104 |
11 |
C3 |
C |
C11 |
N |
N |
N |
0 |
5.005 |
1.17 |
-0.215 |
12 |
O4 |
O |
O1 |
N |
N |
N |
0 |
5.925 |
1.956 |
-0.33 |
13 |
C5 |
C |
C12 |
N |
Y |
N |
0 |
3.614 |
1.657 |
-0.187 |
14 |
C6 |
C |
C13 |
N |
Y |
N |
0 |
2.559 |
0.76 |
-0.056 |
15 |
C7 |
C |
C14 |
N |
N |
N |
0 |
2.817 |
-0.682 |
0.056 |
16 |
O8 |
O |
O2 |
N |
N |
N |
0 |
1.89 |
-1.46 |
0.17 |
17 |
N9 |
N |
N1 |
N |
Y |
N |
0 |
1.429 |
1.521 |
-0.064 |
18 |
N10 |
N |
N2 |
N |
Y |
N |
0 |
1.777 |
2.755 |
-0.188 |
19 |
N11 |
N |
N3 |
N |
Y |
N |
0 |
3.056 |
2.872 |
-0.263 |
20 |
C12 |
C |
C15 |
N |
Y |
N |
0 |
0.119 |
1.045 |
0.044 |
21 |
C14 |
C |
C16 |
N |
Y |
N |
0 |
-2.13 |
1.322 |
0.836 |
22 |
C16 |
C |
C17 |
N |
Y |
N |
0 |
-1.516 |
-0.652 |
-0.415 |
23 |
F18 |
F |
F1 |
N |
N |
N |
0 |
-1.848 |
-1.84 |
-0.967 |
24 |
C19 |
C |
C18 |
N |
Y |
N |
0 |
-3.865 |
-0.415 |
0.39 |
25 |
C23 |
C |
C19 |
N |
Y |
N |
0 |
-5.413 |
-2.046 |
1.231 |
26 |
C25 |
C |
C20 |
N |
N |
N |
0 |
-7.344 |
0.513 |
-0.769 |
27 |
O26 |
O |
O3 |
N |
N |
N |
0 |
-7.528 |
0.008 |
-2.093 |
28 |
F27 |
F |
F2 |
N |
N |
N |
0 |
-3.058 |
2.049 |
1.496 |
29 |
C29 |
C |
C21 |
N |
Y |
N |
0 |
6.824 |
-2.116 |
-0.03 |
30 |
C30 |
C |
C22 |
N |
Y |
N |
0 |
5.774 |
-3.006 |
0.094 |
31 |
C31 |
C |
C23 |
N |
Y |
N |
0 |
4.467 |
-2.548 |
0.121 |
32 |
H131 |
H |
H1 |
N |
N |
N |
0 |
-0.566 |
2.738 |
1.167 |
33 |
H171 |
H |
H2 |
N |
N |
N |
0 |
0.52 |
-0.752 |
-1.055 |
34 |
H201 |
H |
H3 |
N |
N |
N |
0 |
-4.725 |
1.165 |
-0.785 |
35 |
H221 |
H |
H4 |
N |
N |
N |
0 |
-7.463 |
-1.743 |
0.706 |
36 |
H241 |
H |
H5 |
N |
N |
N |
0 |
-3.309 |
-2.107 |
1.593 |
37 |
H281 |
H |
H6 |
N |
N |
N |
0 |
7.409 |
-0.067 |
-0.231 |
38 |
H231 |
H |
H7 |
N |
N |
N |
0 |
-5.613 |
-2.945 |
1.795 |
39 |
H251 |
H |
H8 |
N |
N |
N |
0 |
-8.257 |
0.363 |
-0.193 |
40 |
H252 |
H |
H9 |
N |
N |
N |
0 |
-7.115 |
1.578 |
-0.815 |
41 |
H261 |
H |
H10 |
N |
N |
N |
0 |
-8.246 |
0.433 |
-2.58 |
42 |
H291 |
H |
H11 |
N |
N |
N |
0 |
7.839 |
-2.485 |
-0.05 |
43 |
H301 |
H |
H12 |
N |
N |
N |
0 |
5.973 |
-4.065 |
0.166 |
44 |
H311 |
H |
H13 |
N |
N |
N |
0 |
3.65 |
-3.248 |
0.219 |
BVO : Chemical Bonds
Total Number of Bonds: 48
BVO : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
BVO |
6jmd ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724250905807) |
Bound ligand
|
1 |
1 |
|