Chemical Components in the PDB

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0SD : Summary

Code

0SD

One-letter code

X

Molecule name

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

Formula

C27 H33 N7 O2

Formal charge

0

Molecular weight

487.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c6cccc5nncc56
SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O
Canonical SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O

IUPAC InChI

InChI=1S/C27H33N7O2/c1-27(2,35)18-8-10-33(11-9-18)17-19-6-7-23-24(29-19)26(34-12-14-36-15-13-34)31-25(30-23)20-4-3-5-22-21(20)16-28-32-22/h3-7,16,18,35H,8-15,17H2,1-2H3,(H,28,32)

IUPAC InChI key

YEOXTSXBPMKEQR-UHFFFAOYSA-N
0SD

wwPDB Information

Atom count

69 (36 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



0SD : Atoms of Molecule

Total Number of Atoms: 69
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 8.213 -0.659 -1.192
2 C1 C C1 N N N 0 6.799 -1.117 -1.554
3 C10 C C10 N Y N 0 0.772 -1.85 1.904
4 C11 C C11 N Y N 0 -0.503 -2.068 1.464
5 C12 C C12 N Y N 0 -1.238 -0.965 0.995
6 C13 C C13 N Y N 0 -0.63 0.314 1.0
7 C14 C C14 N Y N 0 -1.419 1.444 0.507
8 C15 C C15 N Y N 0 -3.161 -0.032 0.112
9 C16 C C16 N Y N 0 -4.544 -0.229 -0.372
10 C17 C C17 N Y N 0 -5.288 0.838 -0.838
11 C18 C C18 N Y N 0 -6.591 0.666 -1.296
12 C19 C C19 N Y N 0 -7.207 -0.542 -1.315
13 C2 C C2 N N N 0 6.866 -2.488 -2.231
14 C20 C C20 N Y N 0 -6.535 -1.696 -0.861
15 C21 C C21 N Y N 0 -5.156 -1.56 -0.368
16 C22 C C22 N Y N 0 -4.748 -2.819 0.013
17 C23 C C23 N N N 0 -1.876 3.678 -0.053
18 C24 C C24 N N N 0 -1.279 5.088 -0.0090
19 C25 C C25 N N N 0 0.925 4.181 -0.249
20 C26 C C26 N N N 0 0.35 2.763 -0.296
21 C3 C C3 N N N 0 5.954 -1.217 -0.283
22 C4 C C4 N N N 0 5.88 0.156 0.391
23 C5 C C5 N N N 0 4.984 0.064 1.628
24 C6 C C6 N N N 0 3.681 -1.714 0.622
25 C7 C C7 N N N 0 4.538 -1.676 -0.645
26 C8 C C8 N N N 0 2.716 -0.344 2.369
27 C9 C C9 N Y N 0 1.307 -0.564 1.88
28 H10 H H10 N N N 0 6.881 0.469 0.689
29 H11 H H11 N N N 0 5.464 0.882 -0.307
30 H12 H H12 N N N 0 -5.737 -4.622 -0.046
31 H13 H H13 N N N 0 4.918 1.044 2.102
32 H14 H H14 N N N 0 5.408 -0.652 2.331
33 H15 H H15 N N N 0 4.111 -2.422 1.331
34 H16 H H16 N N N 0 2.668 -2.027 0.366
35 H17 H H17 N N N 0 4.101 -0.978 -1.359
36 H18 H H18 N N N 0 4.58 -2.671 -1.086
37 H19 H H19 N N N 0 2.981 -1.131 3.076
38 H2 H H2 N N N 0 8.816 -0.588 -2.098
39 H20 H H20 N N N 0 2.782 0.625 2.863
40 H21 H H21 N N N 0 1.366 -2.675 2.271
41 H22 H H22 N N N 0 -0.933 -3.059 1.475
42 H23 H H23 N N N 0 -4.849 1.825 -0.847
43 H24 H H24 N N N 0 -7.133 1.53 -1.651
44 H25 H H25 N N N 0 -8.22 -0.621 -1.681
45 H26 H H26 N N N 0 -3.784 -3.077 0.427
46 H27 H H27 N N N 0 -2.117 3.417 -1.084
47 H28 H H28 N N N 0 -2.782 3.648 0.552
48 H29 H H29 N N N 0 -1.088 5.37 1.026
49 H3 H H3 N N N 0 8.166 0.318 -0.71
50 H30 H H30 N N N 0 -1.979 5.793 -0.457
51 H31 H H31 N N N 0 1.82 4.232 -0.87
52 H32 H H32 N N N 0 1.181 4.438 0.779
53 H33 H H33 N N N 0 1.07 2.065 0.133
54 H34 H H34 N N N 0 0.146 2.487 -1.33
55 H4 H H4 N N N 0 8.665 -1.379 -0.51
56 H5 H H5 N N N 0 5.307 -0.4 -2.721
57 H6 H H6 N N N 0 7.318 -3.208 -1.549
58 H7 H H7 N N N 0 5.858 -2.815 -2.49
59 H8 H H8 N N N 0 7.468 -2.418 -3.137
60 H9 H H9 N N N 0 6.406 -1.935 0.4
61 N N N N N N 0 3.641 -0.378 1.229
62 N1 N N1 N Y N 0 0.615 0.462 1.441
63 N2 N N2 N Y N 0 -2.651 1.199 0.088
64 N3 N N3 N Y N 0 -2.492 -1.084 0.546
65 N4 N N4 N Y N 0 -5.759 -3.669 -0.222
66 N5 N N5 N Y N 0 -6.851 -2.974 -0.755
67 N6 N N6 N N N 0 -0.897 2.72 0.481
68 O O O N N N 0 -0.051 5.102 -0.743
69 O1 O O1 N N N 0 6.207 -0.173 -2.448



0SD : Chemical Bonds

Total Number of Bonds: 74
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.53 N N
2 O1 C1 O C sing 1.43 N N
3 C1 C2 C C sing 1.53 N N
4 C1 C3 C C sing 1.53 N N
5 C3 C7 C C sing 1.53 N N
6 C3 C4 C C sing 1.53 N N
7 C7 C6 C C sing 1.53 N N
8 C4 C5 C C sing 1.53 N N
9 C18 C17 C C sing 1.39 N Y
10 C18 C19 C C doub 1.36 N Y
11 C17 C16 C C doub 1.38 N Y
12 C6 N C N sing 1.47 N N
13 C19 C20 C C sing 1.41 N Y
14 C5 N C N sing 1.47 N N
15 C11 C10 C C doub 1.37 N Y
16 C11 C12 C C sing 1.41 N Y
17 N3 C12 N C doub 1.34 N Y
18 N3 C15 N C sing 1.32 N Y
19 C16 C15 C C sing 1.48 N N
20 C16 C21 C C sing 1.46 N Y
21 C10 C9 C C sing 1.39 N Y
22 N C8 N C sing 1.47 N N
23 C12 C13 C C sing 1.42 N Y
24 C15 N2 C N doub 1.33 N Y
25 C20 C21 C C sing 1.47 N Y
26 C20 N5 C N doub 1.32 N Y
27 C21 C22 C C doub 1.38 N Y
28 C9 N1 C N doub 1.31 N Y
29 C9 C8 C C sing 1.51 N N
30 C13 N1 C N sing 1.33 N Y
31 C13 C14 C C doub 1.46 N Y
32 N2 C14 N C sing 1.32 N Y
33 C14 N6 C N sing 1.38 N N
34 N5 N4 N N sing 1.4 N Y
35 C26 N6 C N sing 1.47 N N
36 C26 C25 C C sing 1.53 N N
37 C22 N4 C N sing 1.34 N Y
38 N6 C23 N C sing 1.47 N N
39 C23 C24 C C sing 1.53 N N
40 C25 O C O sing 1.43 N N
41 O C24 O C sing 1.43 N N
42 C H2 C H sing 1.09 N N
43 C H3 C H sing 1.09 N N
44 C H4 C H sing 1.09 N N
45 O1 H5 O H sing 0.97 N N
46 C2 H6 C H sing 1.09 N N
47 C2 H7 C H sing 1.09 N N
48 C2 H8 C H sing 1.09 N N
49 C3 H9 C H sing 1.09 N N
50 C4 H10 C H sing 1.09 N N
51 C4 H11 C H sing 1.09 N N
52 N4 H12 N H sing 0.97 N N
53 C5 H13 C H sing 1.09 N N
54 C5 H14 C H sing 1.09 N N
55 C6 H15 C H sing 1.09 N N
56 C6 H16 C H sing 1.09 N N
57 C7 H17 C H sing 1.09 N N
58 C7 H18 C H sing 1.09 N N
59 C8 H19 C H sing 1.09 N N
60 C8 H20 C H sing 1.09 N N
61 C10 H21 C H sing 1.08 N N
62 C11 H22 C H sing 1.08 N N
63 C17 H23 C H sing 1.08 N N
64 C18 H24 C H sing 1.08 N N
65 C19 H25 C H sing 1.08 N N
66 C22 H26 C H sing 1.08 N N
67 C23 H27 C H sing 1.09 N N
68 C23 H28 C H sing 1.09 N N
69 C24 H29 C H sing 1.09 N N
70 C24 H30 C H sing 1.09 N N
71 C25 H31 C H sing 1.09 N N
72 C25 H32 C H sing 1.09 N N
73 C26 H33 C H sing 1.09 N N
74 C26 H34 C H sing 1.09 N N



0SD : Used in PDB Entries

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