Chemical Components in the PDB

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0SC : Summary

Code

0SC

One-letter code

X

Molecule name

2-(1-{[2-(5-fluoro-1H-indol-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-(5-fluoro-1H-indol-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-(5-fluoranyl-1H-indol-4-yl)-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

Formula

C28 H33 F N6 O2

Formal charge

0

Molecular weight

504.599 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc6ccc1c(ccn1)c6c3nc(N2CCOCC2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5
SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O
Canonical SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O

IUPAC InChI

InChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3

IUPAC InChI key

ONEJEIKQLAZPNN-UHFFFAOYSA-N
0SC

wwPDB Information

Atom count

70 (37 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



0SC : Atoms of Molecule

Total Number of Atoms: 70
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F F F N N N 0 -4.367 -2.228 0.489
2 C24 C C24 N Y N 0 -5.031 -1.063 0.655
3 C23 C C23 N Y N 0 -6.336 -1.071 1.125
4 C22 C C22 N Y N 0 -7.03 0.107 1.301
5 C21 C C21 N Y N 0 -6.428 1.326 1.008
6 N5 N N5 N Y N 0 -6.857 2.634 1.08
7 C20 C C20 N Y N 0 -5.86 3.472 0.668
8 C19 C C19 N Y N 0 -4.775 2.757 0.322
9 C18 C C18 N Y N 0 -5.107 1.349 0.531
10 C17 C C17 N Y N 0 -4.402 0.143 0.359
11 C16 C C16 N Y N 0 -3.008 0.156 -0.137
12 N4 N N4 N Y N 0 -2.448 1.322 -0.4
13 C13 C C13 N Y N 0 -1.191 1.394 -0.851
14 C12 C C12 N Y N 0 -0.569 2.621 -1.14
15 C11 C C11 N Y N 0 0.72 2.597 -1.597
16 C28 C C28 N N N 0 0.763 -2.309 -0.115
17 N3 N N3 N Y N 0 -2.38 -1.009 -0.29
18 C15 C C15 N Y N 0 -1.133 -1.067 -0.73
19 N6 N N6 N N N 0 -0.487 -2.275 -0.887
20 C27 C C27 N N N 0 1.475 -3.641 -0.363
21 O1 O O1 N N N 0 0.597 -4.716 -0.019
22 C26 C C26 N N N 0 -0.63 -4.715 -0.753
23 C25 C C25 N N N 0 -1.363 -3.393 -0.508
24 C14 C C14 N Y N 0 -0.461 0.196 -1.045
25 N2 N N2 N Y N 0 0.79 0.237 -1.492
26 C10 C C10 N Y N 0 1.377 1.38 -1.764
27 C9 C C9 N N N 0 2.796 1.375 -2.269
28 N1 N N1 N N N 0 3.721 1.324 -1.129
29 C6 C C6 N N N 0 5.105 1.556 -1.563
30 C5 C C5 N N N 0 6.018 1.641 -0.338
31 C7 C C7 N N N 0 3.597 0.052 -0.406
32 C8 C C8 N N N 0 4.465 0.092 0.854
33 C4 C C4 N N N 0 5.924 0.334 0.455
34 C2 C C2 N N N 0 6.787 0.436 1.714
35 O2 O O2 N N N 0 6.786 -0.82 2.396
36 C3 C C3 N N N 0 8.22 0.801 1.321
37 C1 C C1 N N N 0 6.22 1.518 2.635
38 H1 H H1 N N N 0 -6.814 -2.012 1.356
39 H2 H H2 N N N 0 -8.046 0.083 1.668
40 H3 H H3 N N N 0 -7.736 2.917 1.378
41 H4 H H4 N N N 0 -5.932 4.549 0.626
42 H5 H H5 N N N 0 -3.836 3.149 -0.04
43 H6 H H6 N N N 0 -1.093 3.556 -1.006
44 H7 H H7 N N N 0 1.228 3.521 -1.83
45 H8 H H8 N N N 0 1.408 -1.487 -0.429
46 H9 H H9 N N N 0 0.538 -2.209 0.947
47 H10 H H10 N N N 0 1.748 -3.717 -1.416
48 H11 H H11 N N N 0 2.374 -3.694 0.251
49 H12 H H12 N N N 0 -0.418 -4.822 -1.817
50 H13 H H13 N N N 0 -1.254 -5.545 -0.421
51 H14 H H14 N N N 0 -1.622 -3.311 0.548
52 H15 H H15 N N N 0 -2.272 -3.364 -1.11
53 H16 H H16 N N N 0 2.953 0.502 -2.903
54 H17 H H17 N N N 0 2.98 2.281 -2.846
55 H19 H H19 N N N 0 5.428 0.732 -2.2
56 H20 H H20 N N N 0 5.159 2.49 -2.121
57 H21 H H21 N N N 0 7.047 1.797 -0.661
58 H22 H H22 N N N 0 5.704 2.473 0.293
59 H23 H H23 N N N 0 2.556 -0.106 -0.125
60 H24 H H24 N N N 0 3.928 -0.764 -1.049
61 H25 H H25 N N N 0 4.127 0.9 1.503
62 H26 H H26 N N N 0 4.384 -0.858 1.382
63 H27 H H27 N N N 0 6.274 -0.493 -0.162
64 H28 H H28 N N N 0 7.133 -1.553 1.87
65 H29 H H29 N N N 0 8.222 1.759 0.801
66 H30 H H30 N N N 0 8.836 0.874 2.218
67 H31 H H31 N N N 0 8.625 0.031 0.664
68 H32 H H32 N N N 0 5.199 1.258 2.915
69 H34 H H34 N N N 0 6.221 2.476 2.115
70 H33 H H33 N N N 0 6.835 1.59 3.532



0SC : Chemical Bonds

Total Number of Bonds: 75
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C2 O C sing 1.43 N N
2 C3 C2 C C sing 1.53 N N
3 C1 C2 C C sing 1.53 N N
4 C2 C4 C C sing 1.53 N N
5 F C24 F C sing 1.35 N N
6 C23 C24 C C doub 1.39 N Y
7 C23 C22 C C sing 1.38 N Y
8 C4 C8 C C sing 1.53 N N
9 C4 C5 C C sing 1.53 N N
10 C8 C7 C C sing 1.53 N N
11 C24 C17 C C sing 1.39 N Y
12 C5 C6 C C sing 1.53 N N
13 C22 C21 C C doub 1.39 N Y
14 C12 C13 C C doub 1.41 N Y
15 C12 C11 C C sing 1.37 N Y
16 N4 C13 N C sing 1.34 N Y
17 N4 C16 N C doub 1.32 N Y
18 C17 C16 C C sing 1.48 N N
19 C17 C18 C C doub 1.41 N Y
20 C7 N1 C N sing 1.47 N N
21 C13 C14 C C sing 1.42 N Y
22 C11 C10 C C doub 1.39 N Y
23 N1 C6 N C sing 1.47 N N
24 N1 C9 N C sing 1.47 N N
25 C16 N3 C N sing 1.33 N Y
26 C21 C18 C C sing 1.4 N Y
27 C21 N5 C N sing 1.38 N Y
28 C10 N2 C N sing 1.31 N Y
29 C10 C9 C C sing 1.51 N N
30 C14 N2 C N doub 1.33 N Y
31 C14 C15 C C sing 1.46 N Y
32 C18 C19 C C sing 1.46 N Y
33 N3 C15 N C doub 1.32 N Y
34 C15 N6 C N sing 1.38 N N
35 N5 C20 N C sing 1.37 N Y
36 C28 N6 C N sing 1.47 N N
37 C28 C27 C C sing 1.53 N N
38 N6 C25 N C sing 1.47 N N
39 C19 C20 C C doub 1.34 N Y
40 C25 C26 C C sing 1.53 N N
41 C27 O1 C O sing 1.43 N N
42 O1 C26 O C sing 1.43 N N
43 C23 H1 C H sing 1.08 N N
44 C22 H2 C H sing 1.08 N N
45 N5 H3 N H sing 0.97 N N
46 C20 H4 C H sing 1.08 N N
47 C19 H5 C H sing 1.08 N N
48 C12 H6 C H sing 1.08 N N
49 C11 H7 C H sing 1.08 N N
50 C28 H8 C H sing 1.09 N N
51 C28 H9 C H sing 1.09 N N
52 C27 H10 C H sing 1.09 N N
53 C27 H11 C H sing 1.09 N N
54 C26 H12 C H sing 1.09 N N
55 C26 H13 C H sing 1.09 N N
56 C25 H14 C H sing 1.09 N N
57 C25 H15 C H sing 1.09 N N
58 C9 H16 C H sing 1.09 N N
59 C9 H17 C H sing 1.09 N N
60 C6 H19 C H sing 1.09 N N
61 C6 H20 C H sing 1.09 N N
62 C5 H21 C H sing 1.09 N N
63 C5 H22 C H sing 1.09 N N
64 C7 H23 C H sing 1.09 N N
65 C7 H24 C H sing 1.09 N N
66 C8 H25 C H sing 1.09 N N
67 C8 H26 C H sing 1.09 N N
68 C4 H27 C H sing 1.09 N N
69 O2 H28 O H sing 0.97 N N
70 C3 H29 C H sing 1.09 N N
71 C3 H30 C H sing 1.09 N N
72 C3 H31 C H sing 1.09 N N
73 C1 H32 C H sing 1.09 N N
74 C1 H33 C H sing 1.09 N N
75 C1 H34 C H sing 1.09 N N



0SC : Used in PDB Entries

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