Chemical Components in the PDB

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VVX : Summary

Code

VVX

One-letter code

X

Molecule name

6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

Formula

C26 H28 N6 O

Formal charge

0

Molecular weight

440.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
SMILES OpenEye OEToolkits 1.7.6 CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6
Canonical SMILES CACTVS 3.385 CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6

IUPAC InChI

InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

IUPAC InChI key

MCIDWGZGWVSZMK-UHFFFAOYSA-N
VVX

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-26

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned



VVX : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 -7.913 -0.878 -2.238
2 C1 C C1 N N N 0 -7.158 -1.849 -1.328
3 C C C N N N 0 -6.176 -2.673 -2.163
4 N N N N N N 0 -6.419 -1.091 -0.31
5 C25 C C25 N N N 0 -5.777 -1.994 0.656
6 C24 C C24 N N N 0 -5.086 -1.167 1.743
7 N1 N N1 N N N 0 -4.097 -0.276 1.121
8 C4 C C4 N N N 0 -4.739 0.627 0.156
9 C3 C C3 N N N 0 -5.43 -0.2 -0.931
10 C5 C C5 N N N 0 -3.358 0.482 2.14
11 C6 C C6 N Y N 0 -2.198 1.194 1.493
12 O O O N Y N 0 -0.951 0.708 1.333
13 C8 C C8 N Y N 0 -0.221 1.652 0.713
14 N2 N N2 N Y N 0 -0.988 2.694 0.492
15 C7 C C7 N Y N 0 -2.216 2.431 0.962
16 C9 C C9 N Y N 0 1.203 1.535 0.343
17 C15 C C15 N Y N 0 1.859 2.605 -0.309
18 C14 C C14 N Y N 0 1.438 3.884 -0.735
19 N4 N N4 N Y N 0 2.447 4.491 -1.293
20 N3 N N3 N Y N 0 3.572 3.659 -1.267
21 C13 C C13 N Y N 0 3.217 2.483 -0.656
22 C12 C C12 N Y N 0 3.906 1.313 -0.357
23 C11 C C11 N Y N 0 3.255 0.265 0.284
24 C10 C C10 N Y N 0 1.908 0.379 0.639
25 C16 C C16 N Y N 0 3.997 -0.978 0.599
26 C23 C C23 N Y N 0 4.753 -1.625 -0.396
27 C22 C C22 N Y N 0 5.02 -1.352 -1.807
28 C21 C C21 N Y N 0 5.825 -2.331 -2.251
29 N5 N N5 N Y N 0 6.094 -3.208 -1.237
30 C20 C C20 N Y N 0 5.452 -2.804 -0.087
31 H21C H H21C N N N 0 -8.461 -1.441 -2.994
32 C19 C C19 N Y N 0 5.388 -3.321 1.204
33 C18 C C18 N Y N 0 4.643 -2.68 2.171
34 C17 C C17 N Y N 0 3.956 -1.513 1.88
35 H22C H H22C N N N 0 -8.613 -0.292 -1.643
36 H23C H H23C N N N 0 -7.202 -0.211 -2.726
37 H1 H H1 N N N 0 -7.869 -2.516 -0.84
38 HC1 H HC1 N N N 0 -5.466 -2.006 -2.651
39 HC2 H HC2 N N N 0 -5.639 -3.365 -1.515
40 HC3 H HC3 N N N 0 -6.725 -3.235 -2.919
41 H251 H H251 N N N 0 -6.532 -2.635 1.112
42 H252 H H252 N N N 0 -5.039 -2.61 0.143
43 H31C H H31C N N N 0 -4.687 -0.795 -1.462
44 H32C H H32C N N N 0 -5.931 0.467 -1.632
45 H241 H H241 N N N 0 -5.829 -0.572 2.274
46 H242 H H242 N N N 0 -4.585 -1.834 2.444
47 H41C H H41C N N N 0 -5.478 1.243 0.669
48 H42C H H42C N N N 0 -3.985 1.268 -0.3
49 H51C H H51C N N N 0 -4.022 1.214 2.601
50 H52C H H52C N N N 0 -2.985 -0.202 2.902
51 H7 H H7 N N N 0 -3.068 3.093 0.923
52 H10 H H10 N N N 0 1.413 -0.44 1.141
53 H14 H H14 N N N 0 0.445 4.292 -0.618
54 H3 H H3 N N N 0 4.45 3.876 -1.619
55 H12 H H12 N N N 0 4.948 1.218 -0.623
56 H17 H H17 N N N 0 3.382 -1.021 2.651
57 H22 H H22 N N N 0 4.641 -0.52 -2.384
58 H21 H H21 N N N 0 6.204 -2.414 -3.259
59 H5 H H5 N N N 0 6.653 -3.997 -1.315
60 H19 H H19 N N N 0 5.923 -4.227 1.448
61 H18 H H18 N N N 0 4.6 -3.09 3.169



VVX : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C sing 1.53 N N
2 C1 C C C sing 1.53 N N
3 C1 N C N sing 1.47 N N
4 N C25 N C sing 1.47 N N
5 N C3 N C sing 1.47 N N
6 C25 C24 C C sing 1.53 N N
7 C24 N1 C N sing 1.47 N N
8 N1 C4 N C sing 1.47 N N
9 N1 C5 N C sing 1.47 N N
10 C4 C3 C C sing 1.53 N N
11 C5 C6 C C sing 1.51 N N
12 C6 O C O sing 1.35 N Y
13 C6 C7 C C doub 1.35 N Y
14 O C8 O C sing 1.34 N Y
15 C8 N2 C N doub 1.31 N Y
16 C8 C9 C C sing 1.48 N N
17 N2 C7 N C sing 1.34 N Y
18 C9 C15 C C sing 1.41 N Y
19 C9 C10 C C doub 1.39 N Y
20 C15 C14 C C sing 1.41 N Y
21 C15 C13 C C doub 1.41 N Y
22 C14 N4 C N doub 1.3 N Y
23 N4 N3 N N sing 1.4 N Y
24 N3 C13 N C sing 1.37 N Y
25 C13 C12 C C sing 1.39 N Y
26 C12 C11 C C doub 1.39 N Y
27 C11 C10 C C sing 1.4 N Y
28 C11 C16 C C sing 1.48 N N
29 C16 C23 C C sing 1.41 N Y
30 C16 C17 C C doub 1.39 N Y
31 C23 C22 C C sing 1.46 N Y
32 C23 C20 C C doub 1.41 N Y
33 C22 C21 C C doub 1.34 N Y
34 C21 N5 C N sing 1.37 N Y
35 N5 C20 N C sing 1.38 N Y
36 C20 C19 C C sing 1.39 N Y
37 C19 C18 C C doub 1.38 N Y
38 C18 C17 C C sing 1.39 N Y
39 C2 H21C C H sing 1.09 N N
40 C2 H22C C H sing 1.09 N N
41 C2 H23C C H sing 1.09 N N
42 C1 H1 C H sing 1.09 N N
43 C HC1 C H sing 1.09 N N
44 C HC2 C H sing 1.09 N N
45 C HC3 C H sing 1.09 N N
46 C25 H251 C H sing 1.09 N N
47 C25 H252 C H sing 1.09 N N
48 C3 H31C C H sing 1.09 N N
49 C3 H32C C H sing 1.09 N N
50 C24 H241 C H sing 1.09 N N
51 C24 H242 C H sing 1.09 N N
52 C4 H41C C H sing 1.09 N N
53 C4 H42C C H sing 1.09 N N
54 C5 H51C C H sing 1.09 N N
55 C5 H52C C H sing 1.09 N N
56 C7 H7 C H sing 1.08 N N
57 C10 H10 C H sing 1.08 N N
58 C14 H14 C H sing 1.08 N N
59 N3 H3 N H sing 0.97 N N
60 C12 H12 C H sing 1.08 N N
61 C17 H17 C H sing 1.08 N N
62 C22 H22 C H sing 1.08 N N
63 C21 H21 C H sing 1.08 N N
64 N5 H5 N H sing 0.97 N N
65 C19 H19 C H sing 1.08 N N
66 C18 H18 C H sing 1.08 N N



VVX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VVX 5ae8 Open in New Window Bound ligand 1 1