Chemical Components in the PDB

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CVQ : Summary

Code

CVQ

One-letter code

X

Molecule name

2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

Formula

C27 H24 F2 N6 O4

Formal charge

0

Molecular weight

534.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
SMILES OpenEye OEToolkits 2.0.6 COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC
Canonical SMILES CACTVS 3.385 COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC

IUPAC InChI

InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)

IUPAC InChI key

QVOGVAVHOLLLAZ-UHFFFAOYSA-N
CVQ

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-08

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned



CVQ : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 3.895 -0.545 -0.626
2 C14 C C2 N Y N 0 -2.391 -4.776 0.518
3 C6 C C3 N Y N 0 1.976 -1.769 -0.25
4 C11 C C4 N Y N 0 -0.282 -3.006 0.283
5 C7 C C5 N Y N 0 0.63 -1.859 0.359
6 C10 C C6 N Y N 0 -1.43 -2.647 1.012
7 C12 C C7 N Y N 0 -0.209 -4.264 -0.319
8 C13 C C8 N Y N 0 -1.258 -5.131 -0.203
9 N1 N N1 N Y N 0 2.439 -2.797 -0.949
10 C3 C C9 N Y N 0 4.414 -1.616 -1.365
11 C37 C C10 N N N 0 6.107 4.583 -0.625
12 O36 O O1 N N N 0 5.643 3.232 -0.602
13 C31 C C11 N Y N 0 4.675 2.927 0.303
14 C32 C C12 N Y N 0 4.178 3.898 1.153
15 N33 N N2 N Y N 0 3.238 3.607 2.034
16 C34 C C13 N Y N 0 2.735 2.392 2.142
17 C35 C C14 N Y N 0 3.176 1.366 1.332
18 C30 C C15 N Y N 0 4.163 1.628 0.384
19 N29 N N3 N N N 0 4.633 0.619 -0.458
20 N5 N N4 N Y N 0 2.684 -0.658 -0.093
21 O38 O O2 N N N 0 5.65 -1.54 -1.926
22 C39 C C16 N N N 0 6.1 -2.68 -2.663
23 C2 C C17 N Y N 0 3.638 -2.756 -1.509
24 N8 N N5 N Y N 0 0.033 -0.925 1.061
25 C15 C C18 N Y N 0 -2.483 -3.553 1.119
26 N9 N N6 N Y N 0 -1.223 -1.374 1.481
27 C16 C C19 N N N 0 -2.17 -0.606 2.293
28 C17 C C20 N Y N 0 -3.079 0.187 1.39
29 C22 C C21 N Y N 0 -2.722 1.467 1.002
30 C21 C C22 N Y N 0 -3.555 2.197 0.173
31 C19 C C24 N Y N 0 -5.102 0.361 0.116
32 F23 F F1 N N N 0 -1.559 2.004 1.433
33 C18 C C23 N Y N 0 -4.267 -0.366 0.945
34 F28 F F2 N N N 0 -4.611 -1.618 1.32
35 C20 C C25 N Y N 0 -4.748 1.646 -0.27
36 O24 O O3 N N N 0 -5.568 2.362 -1.084
37 C25 C C26 N N N 0 -6.78 1.731 -1.501
38 C26 C C27 N N N 0 -7.566 2.683 -2.405
39 O27 O O4 N N N 0 -6.828 2.916 -3.606
40 H1 H H1 N N N 0 -3.212 -5.473 0.6
41 H2 H H2 N N N 0 0.669 -4.547 -0.88
42 H3 H H3 N N N 0 -1.206 -6.101 -0.674
43 H4 H H4 N N N 0 6.876 4.691 -1.39
44 H5 H H5 N N N 0 5.275 5.25 -0.85
45 H6 H H6 N N N 0 6.525 4.84 0.349
46 H7 H H7 N N N 0 4.563 4.905 1.097
47 H8 H H8 N N N 0 1.967 2.198 2.876
48 H9 H H9 N N N 0 2.76 0.375 1.428
49 H10 H H10 N N N 0 5.475 0.731 -0.927
50 H11 H H11 N N N 0 6.13 -3.548 -2.006
51 H12 H H12 N N N 0 5.414 -2.872 -3.488
52 H13 H H13 N N N 0 7.097 -2.487 -3.057
53 H14 H H14 N N N 0 4.005 -3.599 -2.076
54 H18 H H18 N N N 0 -3.276 3.196 -0.13
55 H15 H H15 N N N 0 -3.37 -3.288 1.676
56 H16 H H16 N N N 0 -2.766 -1.289 2.899
57 H17 H H17 N N N 0 -1.622 0.073 2.945
58 H19 H H19 N N N 0 -6.029 -0.071 -0.232
59 H20 H H20 N N N 0 -6.546 0.82 -2.05
60 H21 H H21 N N N 0 -7.381 1.484 -0.625
61 H22 H H22 N N N 0 -8.53 2.239 -2.651
62 H23 H H23 N N N 0 -7.724 3.629 -1.887
63 H24 H H24 N N N 0 -7.267 3.512 -4.228



CVQ : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C39 O38 C O sing 1.43 N N
2 C2 N1 C N doub 1.32 N Y
3 C2 C3 C C sing 1.39 N Y
4 N1 C6 N C sing 1.33 N Y
5 O38 C3 O C sing 1.36 N N
6 C3 C4 C C doub 1.4 N Y
7 N8 N9 N N sing 1.4 N Y
8 N8 C7 N C doub 1.31 N Y
9 C16 N9 C N sing 1.46 N N
10 C16 C17 C C sing 1.51 N N
11 C6 C7 C C sing 1.48 N N
12 C6 N5 C N doub 1.33 N Y
13 N9 C10 N C sing 1.37 N Y
14 C7 C11 C C sing 1.47 N Y
15 C4 N5 C N sing 1.33 N Y
16 C4 N29 C N sing 1.39 N N
17 F28 C18 F C sing 1.35 N N
18 C17 C18 C C doub 1.38 N Y
19 C17 C22 C C sing 1.38 N Y
20 C10 C11 C C doub 1.41 N Y
21 C10 C15 C C sing 1.39 N Y
22 F23 C22 F C sing 1.35 N N
23 C11 C12 C C sing 1.4 N Y
24 N29 C30 N C sing 1.4 N N
25 C18 C19 C C sing 1.38 N Y
26 C22 C21 C C doub 1.38 N Y
27 C15 C14 C C doub 1.37 N Y
28 C12 C13 C C doub 1.37 N Y
29 C19 C20 C C doub 1.39 N Y
30 O36 C37 O C sing 1.43 N N
31 O36 C31 O C sing 1.36 N N
32 C21 C20 C C sing 1.39 N Y
33 C30 C31 C C doub 1.4 N Y
34 C30 C35 C C sing 1.39 N Y
35 C20 O24 C O sing 1.36 N N
36 C14 C13 C C sing 1.39 N Y
37 C31 C32 C C sing 1.38 N Y
38 C35 C34 C C doub 1.38 N Y
39 C25 O24 C O sing 1.43 N N
40 C25 C26 C C sing 1.53 N N
41 C32 N33 C N doub 1.32 N Y
42 O27 C26 O C sing 1.43 N N
43 C34 N33 C N sing 1.32 N Y
44 C14 H1 C H sing 1.08 N N
45 C12 H2 C H sing 1.08 N N
46 C13 H3 C H sing 1.08 N N
47 C37 H4 C H sing 1.09 N N
48 C37 H5 C H sing 1.09 N N
49 C37 H6 C H sing 1.09 N N
50 C32 H7 C H sing 1.08 N N
51 C34 H8 C H sing 1.08 N N
52 C35 H9 C H sing 1.08 N N
53 N29 H10 N H sing 0.97 N N
54 C39 H11 C H sing 1.09 N N
55 C39 H12 C H sing 1.09 N N
56 C39 H13 C H sing 1.09 N N
57 C2 H14 C H sing 1.08 N N
58 C15 H15 C H sing 1.08 N N
59 C16 H16 C H sing 1.09 N N
60 C16 H17 C H sing 1.09 N N
61 C21 H18 C H sing 1.08 N N
62 C19 H19 C H sing 1.08 N N
63 C25 H20 C H sing 1.09 N N
64 C25 H21 C H sing 1.09 N N
65 C26 H22 C H sing 1.09 N N
66 C26 H23 C H sing 1.09 N N
67 O27 H24 O H sing 0.97 N N



CVQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CVQ 6f7b Open in New Window Bound ligand 1 1