Chemical Components in the PDB

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BVO : Summary

Code

BVO

One-letter code

X

Molecule name

3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione

Formula

C23 H13 F2 N3 O3

Formal charge

0

Molecular weight

417.364 Da

SMILES

TypeProgramVersionDescriptor
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

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

INHJBTZMBKOVDA-UHFFFAOYSA-N
BVO

wwPDB Information

Atom count

44 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-14

Last modified at

2020-03-13

Status

Released

Obsoleted

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 C24 C C doub 1.38 N Y
2 C23 C22 C C sing 1.38 N Y
3 C24 C19 C C sing 1.39 N Y
4 C22 C21 C C doub 1.38 N Y
5 C30 C31 C C doub 1.39 N Y
6 C30 C29 C C sing 1.38 N Y
7 F27 C14 F C sing 1.35 N N
8 C31 C1 C C sing 1.39 N Y
9 O8 C7 O C doub 1.22 N N
10 C19 C15 C C sing 1.48 N N
11 C19 C20 C C doub 1.39 N Y
12 C29 C28 C C doub 1.38 N Y
13 C21 C20 C C sing 1.38 N Y
14 C21 C25 C C sing 1.51 N N
15 C14 C15 C C doub 1.4 N Y
16 C14 C13 C C sing 1.38 N Y
17 O26 C25 O C sing 1.43 N N
18 C1 C7 C C sing 1.48 N N
19 C1 C2 C C doub 1.41 N Y
20 C15 C16 C C sing 1.4 N Y
21 C7 C6 C C sing 1.47 N N
22 C13 C12 C C doub 1.39 N Y
23 C28 C2 C C sing 1.39 N Y
24 C2 C3 C C sing 1.48 N N
25 C16 F18 C F sing 1.35 N N
26 C16 C17 C C doub 1.38 N Y
27 C12 C17 C C sing 1.39 N Y
28 C12 N9 C N sing 1.4 N N
29 C6 N9 C N sing 1.36 N Y
30 C6 C5 C C doub 1.39 N Y
31 N9 N10 N N sing 1.29 N Y
32 C3 C5 C C sing 1.47 N N
33 C3 O4 C O doub 1.22 N N
34 C5 N11 C N sing 1.34 N Y
35 N10 N11 N N doub 1.29 N Y
36 C13 H131 C H sing 1.08 N N
37 C17 H171 C H sing 1.08 N N
38 C20 H201 C H sing 1.08 N N
39 C22 H221 C H sing 1.08 N N
40 C24 H241 C H sing 1.08 N N
41 C28 H281 C H sing 1.08 N N
42 C23 H231 C H sing 1.08 N N
43 C25 H251 C H sing 1.09 N N
44 C25 H252 C H sing 1.09 N N
45 O26 H261 O H sing 0.97 N N
46 C29 H291 C H sing 1.08 N N
47 C30 H301 C H sing 1.08 N N
48 C31 H311 C H sing 1.08 N N



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 Bound ligand 1 1