Chemical Components in the PDB

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4YX : Summary

Code

4YX

One-letter code

X

Molecule name

N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
OpenEye OEToolkits 1.9.2 N-[2-[4-(2-azanylethyl)-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

Formula

C22 H32 N8 O

Formal charge

0

Molecular weight

424.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
SMILES CACTVS 3.385 COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
Canonical SMILES CACTVS 3.385 COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC

IUPAC InChI

InChI=1S/C22H32N8O/c1-15(2)30-16(3)26-17-14-25-20(13-18(17)30)27-19-5-10-24-21(28-19)29-11-7-22(31-4,6-9-23)8-12-29/h5,10,13-15H,6-9,11-12,23H2,1-4H3,(H,24,25,27,28)

IUPAC InChI key

CGDZTEHAPAOWKF-UHFFFAOYSA-N
4YX

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-26

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned



4YX : 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 3.186 1.415 0.519
2 C5 C C2 N Y N 0 1.865 1.033 0.747
3 C11 C C3 N N N 0 6.556 0.516 -0.576
4 C7 C C4 N Y N 0 2.314 -1.134 0.064
5 C8 C C5 N Y N 0 3.643 -0.837 -0.197
6 C9 C C6 N Y N 0 4.096 0.455 0.032
7 C12 C C7 N N N 0 6.977 -0.616 0.363
8 C13 C C8 N N N 0 6.356 -0.039 -1.988
9 N3 N N1 N Y N 0 3.875 2.577 0.653
10 C1 C C9 N N N 0 6.181 3.457 0.311
11 C2 C C10 N Y N 0 5.113 2.394 0.297
12 N6 N N2 N Y N 0 1.481 -0.206 0.517
13 N10 N N3 N Y N 0 5.301 1.104 -0.101
14 N14 N N4 N N N 0 1.844 -2.427 -0.161
15 C15 C C11 N Y N 0 0.493 -2.708 -0.021
16 C16 C C12 N Y N 0 0.027 -4.02 -0.123
17 C17 C C13 N Y N 0 -1.327 -4.252 0.023
18 N18 N N5 N Y N 0 -2.138 -3.231 0.255
19 C19 C C14 N Y N 0 -1.669 -1.995 0.348
20 N20 N N6 N Y N 0 -0.377 -1.731 0.219
21 N21 N N7 N N N 0 -2.549 -0.956 0.591
22 C22 C C15 N N N 0 -2.442 0.078 -0.447
23 C23 C C16 N N N 0 -3.319 1.274 -0.07
24 C24 C C17 N N N 0 -4.773 0.811 0.067
25 C25 C C18 N N N 0 -4.849 -0.299 1.119
26 C26 C C19 N N N 0 -3.927 -1.449 0.708
27 C27 C C20 N N N 0 -5.646 1.99 0.503
28 C28 C C21 N N N 0 -5.584 3.09 -0.559
29 N29 N N8 N N N 0 -6.366 4.249 -0.108
30 O30 O O1 N N N 0 -5.236 0.313 -1.189
31 C31 C C22 N N N 0 -6.612 -0.073 -1.19
32 H1 H H1 N N N 0 1.153 1.756 1.115
33 H2 H H2 N N N 0 7.332 1.282 -0.594
34 H3 H H3 N N N 0 4.314 -1.599 -0.565
35 H4 H H4 N N N 0 7.955 -0.992 0.063
36 H5 H H5 N N N 0 7.029 -0.24 1.384
37 H6 H H6 N N N 0 6.245 -1.422 0.31
38 H7 H H7 N N N 0 5.58 -0.805 -1.971
39 H8 H H8 N N N 0 6.056 0.767 -2.657
40 H9 H H9 N N N 0 7.29 -0.477 -2.342
41 H10 H H10 N N N 0 6.629 3.508 1.303
42 H11 H H11 N N N 0 6.949 3.211 -0.422
43 H12 H H12 N N N 0 5.737 4.421 0.063
44 H13 H H13 N N N 0 2.461 -3.131 -0.415
45 H14 H H14 N N N 0 0.71 -4.835 -0.313
46 H15 H H15 N N N 0 -1.72 -5.256 -0.051
47 H16 H H16 N N N 0 -1.404 0.401 -0.531
48 H17 H H17 N N N 0 -2.774 -0.33 -1.401
49 H18 H H18 N N N 0 -2.979 1.691 0.878
50 H19 H H19 N N N 0 -3.252 2.034 -0.848
51 H20 H H20 N N N 0 -4.533 0.093 2.086
52 H21 H H21 N N N 0 -5.874 -0.662 1.191
53 H22 H H22 N N N 0 -4.252 -1.85 -0.252
54 H23 H H23 N N N 0 -3.968 -2.235 1.462
55 H24 H H24 N N N 0 -6.676 1.655 0.62
56 H25 H H25 N N N 0 -5.28 2.38 1.453
57 H26 H H26 N N N 0 -4.547 3.388 -0.713
58 H27 H H27 N N N 0 -5.997 2.715 -1.495
59 H28 H H28 N N N 0 -6.043 4.576 0.79
60 H29 H H29 N N N 0 -6.341 4.99 -0.792
61 H31 H H31 N N N 0 -6.862 -0.524 -2.15
62 H32 H H32 N N N 0 -6.787 -0.795 -0.393
63 H33 H H33 N N N 0 -7.235 0.806 -1.028



4YX : 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 C28 N29 C N sing 1.47 N N
2 C28 C27 C C sing 1.53 N N
3 C23 C22 C C sing 1.53 N N
4 C23 C24 C C sing 1.53 N N
5 C22 N21 C N sing 1.47 N N
6 O30 C24 O C sing 1.43 N N
7 O30 C31 O C sing 1.43 N N
8 C24 C27 C C sing 1.53 N N
9 C24 C25 C C sing 1.53 N N
10 N18 C17 N C doub 1.32 N Y
11 N18 C19 N C sing 1.33 N Y
12 C17 C16 C C sing 1.38 N Y
13 N21 C19 N C sing 1.38 N N
14 N21 C26 N C sing 1.47 N N
15 C19 N20 C N doub 1.32 N Y
16 C26 C25 C C sing 1.53 N N
17 C16 C15 C C doub 1.4 N Y
18 N20 C15 N C sing 1.33 N Y
19 C15 N14 C N sing 1.39 N N
20 N14 C7 N C sing 1.39 N N
21 C7 C8 C C doub 1.39 N Y
22 C7 N6 C N sing 1.33 N Y
23 C8 C9 C C sing 1.39 N Y
24 C12 C11 C C sing 1.53 N N
25 C11 C13 C C sing 1.53 N N
26 C11 N10 C N sing 1.47 N N
27 N6 C5 N C doub 1.32 N Y
28 C9 N10 C N sing 1.38 N Y
29 C9 C4 C C doub 1.41 N Y
30 N10 C2 N C sing 1.36 N Y
31 C5 C4 C C sing 1.39 N Y
32 C4 N3 C N sing 1.36 N Y
33 C2 N3 C N doub 1.3 N Y
34 C2 C1 C C sing 1.51 N N
35 C5 H1 C H sing 1.08 N N
36 C11 H2 C H sing 1.09 N N
37 C8 H3 C H sing 1.08 N N
38 C12 H4 C H sing 1.09 N N
39 C12 H5 C H sing 1.09 N N
40 C12 H6 C H sing 1.09 N N
41 C13 H7 C H sing 1.09 N N
42 C13 H8 C H sing 1.09 N N
43 C13 H9 C H sing 1.09 N N
44 C1 H10 C H sing 1.09 N N
45 C1 H11 C H sing 1.09 N N
46 C1 H12 C H sing 1.09 N N
47 N14 H13 N H sing 0.97 N N
48 C16 H14 C H sing 1.08 N N
49 C17 H15 C H sing 1.08 N N
50 C22 H16 C H sing 1.09 N N
51 C22 H17 C H sing 1.09 N N
52 C23 H18 C H sing 1.09 N N
53 C23 H19 C H sing 1.09 N N
54 C25 H20 C H sing 1.09 N N
55 C25 H21 C H sing 1.09 N N
56 C26 H22 C H sing 1.09 N N
57 C26 H23 C H sing 1.09 N N
58 C27 H24 C H sing 1.09 N N
59 C27 H25 C H sing 1.09 N N
60 C28 H26 C H sing 1.09 N N
61 C28 H27 C H sing 1.09 N N
62 N29 H28 N H sing 1.01 N N
63 N29 H29 N H sing 1.01 N N
64 C31 H31 C H sing 1.09 N N
65 C31 H32 C H sing 1.09 N N
66 C31 H33 C H sing 1.09 N N



4YX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4YX 5c8n Open in New Window Bound ligand 1 1