Chemical Components in the PDB

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0SE : Summary

Code

0SE

One-letter code

X

Molecule name

2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
OpenEye OEToolkits 1.7.6 2-[1-[[2-(2-azanylpyrimidin-5-yl)-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

Formula

C24 H32 N8 O2

Formal charge

0

Molecular weight

464.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c5cnc(nc5)N
SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cnc(nc4)N)N5CCOCC5)O
Canonical SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cnc(nc4)N)N5CCOCC5)O

IUPAC InChI

InChI=1S/C24H32N8O2/c1-24(2,33)17-5-7-31(8-6-17)15-18-3-4-19-20(28-18)22(32-9-11-34-12-10-32)30-21(29-19)16-13-26-23(25)27-14-16/h3-4,13-14,17,33H,5-12,15H2,1-2H3,(H2,25,26,27)

IUPAC InChI key

SQGDUMWGWUGDIS-UHFFFAOYSA-N
0SE

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-21

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



0SE : Atoms of Molecule

Total Number of Atoms: 66
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 6.733 2.09 2.392
2 C10 C C10 N N N 0 2.582 0.398 -2.356
3 C11 C C11 N Y N 0 1.191 0.737 -1.885
4 C12 C C12 N Y N 0 0.771 2.065 -1.906
5 C13 C C13 N Y N 0 -0.487 2.392 -1.484
6 C14 C C14 N Y N 0 -1.323 1.354 -1.035
7 C15 C C15 N Y N 0 -0.829 0.027 -1.041
8 C17 C C17 N Y N 0 -1.722 -1.032 -0.569
9 C19 C C19 N Y N 0 -3.333 0.588 -0.188
10 C2 C C2 N N N 0 6.655 0.761 1.638
11 C21 C C21 N Y N 0 -4.704 0.904 0.278
12 C22 C C22 N Y N 0 -5.556 -0.106 0.734
13 C24 C C24 N Y N 0 -7.184 1.475 1.121
14 C26 C C26 N Y N 0 -5.176 2.22 0.277
15 C29 C C29 N N N 0 -2.383 -3.221 -0.033
16 C3 C C3 N N N 0 5.977 -0.288 2.522
17 C30 C C30 N N N 0 -1.911 -4.677 -0.079
18 C32 C C32 N N N 0 0.36 -3.97 0.2
19 C33 C C33 N N N 0 -0.088 -2.507 0.249
20 C4 C C4 N N N 0 5.841 0.949 0.356
21 C5 C C5 N N N 0 5.657 -0.404 -0.336
22 C6 C C6 N N N 0 4.792 -0.22 -1.585
23 C8 C C8 N N N 0 3.637 1.657 -0.578
24 C9 C C9 N N N 0 4.467 1.529 0.701
25 H1 H H1 N N N 0 5.726 2.424 2.645
26 H10 H H10 N N N 0 5.289 0.464 -2.274
27 H11 H H11 N N N 0 4.647 -1.184 -2.072
28 H13 H H13 N N N 0 4.14 2.332 -1.271
29 H14 H H14 N N N 0 2.652 2.056 -0.333
30 H15 H H15 N N N 0 3.958 0.865 1.401
31 H16 H H16 N N N 0 4.59 2.512 1.156
32 H17 H H17 N N N 0 2.928 1.165 -3.049
33 H18 H H18 N N N 0 2.569 -0.568 -2.86
34 H19 H H19 N N N 0 1.44 2.837 -2.257
35 H2 H H2 N N N 0 7.312 1.956 3.305
36 H20 H H20 N N N 0 -0.828 3.416 -1.493
37 H21 H H21 N N N 0 -5.227 -1.135 0.753
38 H22 H H22 N N N 0 -4.546 3.028 -0.064
39 H23 H H23 N N N 0 -9.043 1.059 1.87
40 H24 H H24 N N N 0 -8.778 2.686 1.546
41 H25 H H25 N N N 0 -2.615 -2.946 0.996
42 H26 H H26 N N N 0 -3.273 -3.107 -0.65
43 H27 H H27 N N N 0 -2.677 -5.321 0.353
44 H28 H H28 N N N 0 -1.73 -4.968 -1.113
45 H29 H H29 N N N 0 1.237 -4.103 0.834
46 H3 H H3 N N N 0 7.215 2.838 1.762
47 H30 H H30 N N N 0 0.608 -4.241 -0.826
48 H31 H H31 N N N 0 0.696 -1.872 -0.163
49 H32 H H32 N N N 0 -0.284 -2.221 1.283
50 H33 H H33 N N N 0 8.001 -0.515 0.825
51 H4 H H4 N N N 0 4.971 0.046 2.776
52 H5 H H5 N N N 0 5.921 -1.235 1.985
53 H6 H H6 N N N 0 6.556 -0.422 3.436
54 H7 H H7 N N N 0 6.368 1.631 -0.313
55 H8 H H8 N N N 0 6.63 -0.802 -0.623
56 H9 H H9 N N N 0 5.166 -1.098 0.347
57 N16 N N16 N Y N 0 0.403 -0.228 -1.47
58 N18 N N18 N Y N 0 -2.935 -0.682 -0.166
59 N20 N N20 N Y N 0 -2.569 1.58 -0.603
60 N23 N N23 N Y N 0 -6.771 0.215 1.141
61 N25 N N25 N Y N 0 -6.406 2.46 0.695
62 N27 N N27 N N N 0 -8.462 1.769 1.555
63 N28 N N28 N N N 0 -1.315 -2.349 -0.545
64 N7 N N7 N N N 0 3.488 0.336 -1.201
65 O31 O O31 N N N 0 -0.701 -4.805 0.672
66 O34 O O34 N N N 0 7.974 0.324 1.306



0SE : Chemical Bonds

Total Number of Bonds: 70
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C2 C C sing 1.5302094 N N
2 O34 C2 O C sing 1.4286196 N N
3 C2 C1 C C sing 1.5299807 N N
4 C2 C4 C C sing 1.5301843 N N
5 C4 C5 C C sing 1.5307935 N N
6 C4 C9 C C sing 1.5307845 N N
7 C5 C6 C C sing 1.5303862 N N
8 C6 N7 C N sing 1.4686756 N N
9 C9 C8 C C sing 1.5300735 N N
10 N23 C22 N C doub 1.3209523 N Y
11 N23 C24 N C sing 1.3261105 N Y
12 C22 C21 C C sing 1.3978341 N Y
13 N27 C24 N C sing 1.3813312 N N
14 N7 C8 N C sing 1.4681182 N N
15 N7 C10 N C sing 1.4692532 N N
16 C13 C12 C C doub 1.3665932 N Y
17 C13 C14 C C sing 1.4063929 N Y
18 C24 N25 C N doub 1.3255131 N Y
19 C12 C11 C C sing 1.3929914 N Y
20 N20 C14 N C doub 1.3379896 N Y
21 N20 C19 N C sing 1.3190849 N Y
22 C14 C15 C C sing 1.4159806 N Y
23 C21 C19 C C sing 1.482111 N N
24 C21 C26 C C doub 1.3980848 N Y
25 C19 N18 C N doub 1.3310853 N Y
26 C11 C10 C C sing 1.507197 N N
27 C11 N16 C N doub 1.3131618 N Y
28 N25 C26 N C sing 1.3210692 N Y
29 C15 N16 C N sing 1.3292441 N Y
30 C15 C17 C C doub 1.4634596 N Y
31 N18 C17 N C sing 1.3252463 N Y
32 C33 N28 C N sing 1.4700099 N N
33 C33 C32 C C sing 1.530841 N N
34 C17 N28 C N sing 1.3786639 N N
35 N28 C29 N C sing 1.4707658 N N
36 C32 O31 C O sing 1.4302902 N N
37 C29 C30 C C sing 1.5312858 N N
38 C30 O31 C O sing 1.4298549 N N
39 C1 H1 C H sing 1.0906943 N N
40 C1 H2 C H sing 1.0893879 N N
41 C1 H3 C H sing 1.090288 N N
42 C3 H4 C H sing 1.0900037 N N
43 C3 H5 C H sing 1.0900981 N N
44 C3 H6 C H sing 1.0902262 N N
45 C4 H7 C H sing 1.091061 N N
46 C5 H8 C H sing 1.0897256 N N
47 C5 H9 C H sing 1.0905073 N N
48 C6 H10 C H sing 1.0906814 N N
49 C6 H11 C H sing 1.0897201 N N
50 C8 H13 C H sing 1.0903591 N N
51 C8 H14 C H sing 1.0906196 N N
52 C9 H15 C H sing 1.0908607 N N
53 C9 H16 C H sing 1.0901573 N N
54 C10 H17 C H sing 1.0900706 N N
55 C10 H18 C H sing 1.0896518 N N
56 C12 H19 C H sing 1.0801601 N N
57 C13 H20 C H sing 1.0793229 N N
58 C22 H21 C H sing 1.0804827 N N
59 C26 H22 C H sing 1.0798357 N N
60 N27 H23 N H sing 0.96999276 N N
61 N27 H24 N H sing 0.9699619 N N
62 C29 H25 C H sing 1.0900872 N N
63 C29 H26 C H sing 1.0889375 N N
64 C30 H27 C H sing 1.0900073 N N
65 C30 H28 C H sing 1.0893108 N N
66 C32 H29 C H sing 1.0903091 N N
67 C32 H30 C H sing 1.0897802 N N
68 C33 H31 C H sing 1.0897821 N N
69 C33 H32 C H sing 1.0905815 N N
70 O34 H33 O H sing 0.9674766 N N



0SE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SE 4ezl Open in New Window Bound ligand 1 1