Chemical Components in the PDB

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1OK : Summary

Code

1OK

One-letter code

X

Molecule name

(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
OpenEye OEToolkits 1.7.6 (2R)-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-N-(phenylsulfonyl)ethanamide

Formula

C28 H30 N4 O5 S

Formal charge

0

Molecular weight

534.627 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N
Canonical SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N

IUPAC InChI

InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1

IUPAC InChI key

ICZUITMFGXCICW-AREMUKBSSA-N
1OK

wwPDB Information

Atom count

68 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-11

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned



1OK : Atoms of Molecule

Total Number of Atoms: 68
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C13 N Y N 0 5.457 1.007 -0.121
2 C18 C C18 N Y N 0 4.544 0.663 -1.127
3 C17 C C17 N Y N 0 3.212 0.63 -0.849
4 C16 C C16 N Y N 0 2.736 0.936 0.431
5 C15 C C15 N Y N 0 3.609 1.278 1.443
6 C21 C C21 R N N 0 0.432 0.531 -0.384
7 C22 C C22 N Y N 0 -0.922 1.124 -0.091
8 C23 C C23 N N N 0 0.317 -0.97 -0.463
9 C24 C C24 N Y N 0 -1.678 1.659 -1.118
10 C11 C C11 N Y N 0 5.927 1.654 2.171
11 C12 C C12 N Y N 0 4.983 1.318 1.179
12 C34 C C34 N N N 0 -5.633 1.497 2.531
13 C27 C C27 N Y N 0 -2.648 1.675 1.477
14 C33 C C33 N N N 0 -5.017 2.828 2.094
15 N1 N N1 N N N 0 -0.492 -1.536 -1.38
16 S2 S S2 N N N 0 -0.618 -3.185 -1.467
17 C3 C C3 N Y N 0 -1.352 -3.732 0.039
18 C4 C C4 N Y N 0 -2.726 -3.837 0.14
19 C5 C C5 N Y N 0 -3.302 -4.266 1.322
20 C6 C C6 N Y N 0 -2.502 -4.589 2.402
21 C7 C C7 N Y N 0 -1.128 -4.484 2.301
22 C8 C C8 N Y N 0 -0.552 -4.061 1.118
23 N9 N N9 N Y N 0 7.67 1.374 0.622
24 C10 C C10 N Y N 0 7.247 1.668 1.844
25 C14 C C14 N Y N 0 6.848 1.05 -0.359
26 N19 N N19 N N N 0 7.348 0.753 -1.615
27 N20 N N20 N N N 0 1.365 0.893 0.686
28 C25 C C25 N Y N 0 -2.922 2.204 -0.851
29 C26 C C26 N Y N 0 -3.41 2.212 0.453
30 C28 C C28 N Y N 0 -1.408 1.127 1.203
31 O29 O O29 N N N 0 -4.632 2.746 0.72
32 O30 O O30 N N N 0 -3.667 2.731 -1.86
33 C31 C C31 N N N 0 -3.103 2.688 -3.172
34 C32 C C32 N N N 0 -4.077 3.322 -4.167
35 C35 C C35 N N N 0 -6.046 3.948 2.269
36 O36 O O36 N N N 0 0.952 -1.667 0.299
37 O37 O O37 N N N 0 -1.559 -3.461 -2.495
38 O38 O O38 N N N 0 0.71 -3.69 -1.473
39 H1 H H1 N N N 0 4.896 0.426 -2.12
40 H2 H H2 N N N 0 2.513 0.364 -1.628
41 H3 H H3 N N N 0 3.236 1.514 2.429
42 H4 H H4 N N N 0 0.8 0.918 -1.334
43 H5 H H5 N N N 0 -1.297 1.651 -2.129
44 H6 H H6 N N N 0 5.607 1.897 3.174
45 H7 H H7 N N N 0 -5.927 1.56 3.579
46 H8 H H8 N N N 0 -6.509 1.284 1.92
47 H9 H H9 N N N 0 -4.9 0.7 2.406
48 H10 H H10 N N N 0 -3.024 1.681 2.49
49 H11 H H11 N N N 0 -4.141 3.042 2.705
50 H12 H H12 N N N 0 -0.999 -0.978 -1.99
51 H13 H H13 N N N 0 -3.351 -3.584 -0.704
52 H14 H H14 N N N 0 -4.376 -4.347 1.401
53 H15 H H15 N N N 0 -2.952 -4.923 3.326
54 H16 H H16 N N N 0 -0.503 -4.736 3.145
55 H17 H H17 N N N 0 0.522 -3.978 1.039
56 H18 H H18 N N N 0 7.971 1.926 2.602
57 H19 H H19 N N N 0 6.742 0.515 -2.334
58 H20 H H20 N N N 0 8.304 0.783 -1.776
59 H21 H H21 N N N 0 1.03 1.104 1.571
60 H22 H H22 N N N 0 -0.817 0.705 2.002
61 H23 H H23 N N N 0 -2.163 3.241 -3.182
62 H24 H H24 N N N 0 -2.918 1.652 -3.455
63 H25 H H25 N N N 0 -5.017 2.77 -4.157
64 H26 H H26 N N N 0 -4.262 4.358 -3.885
65 H27 H H27 N N N 0 -3.647 3.29 -5.168
66 H28 H H28 N N N 0 -6.34 4.01 3.316
67 H29 H H29 N N N 0 -5.608 4.896 1.957
68 H30 H H30 N N N 0 -6.923 3.734 1.657



1OK : Chemical Bonds

Total Number of Bonds: 71
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C6 C C doub 1.3817025 N Y
2 C7 C8 C C sing 1.3820977 N Y
3 C6 C5 C C sing 1.3822912 N Y
4 C8 C3 C C doub 1.3829252 N Y
5 C5 C4 C C doub 1.3830911 N Y
6 C3 C4 C C sing 1.3817025 N Y
7 C3 S2 C S sing 1.762385 N N
8 C32 C31 C C sing 1.5299206 N N
9 O38 S2 O S doub 1.4207903 N N
10 C31 O30 C O sing 1.4287368 N N
11 O36 C23 O C doub 1.2123028 N N
12 S2 O37 S O doub 1.4207184 N N
13 S2 N1 S N sing 1.6560936 N N
14 O30 C25 O C sing 1.360454 N N
15 C23 N1 C N sing 1.3474888 N N
16 C23 C21 C C sing 1.5074704 N N
17 C24 C25 C C doub 1.3841423 N Y
18 C24 C22 C C sing 1.382928 N Y
19 C25 C26 C C sing 1.3923448 N Y
20 N20 C21 N C sing 1.465071 N N
21 N20 C16 N C sing 1.3951756 N N
22 C21 C22 C C sing 1.506922 N N
23 C22 C28 C C doub 1.3822594 N Y
24 C26 O29 C O sing 1.3600475 N N
25 C26 C27 C C doub 1.3847704 N Y
26 C17 C16 C C doub 1.3995042 N Y
27 C17 C18 C C sing 1.3611014 N Y
28 O29 C33 O C sing 1.4292743 N N
29 C16 C15 C C sing 1.3795786 N Y
30 C28 C27 C C sing 1.3831052 N Y
31 C34 C33 C C sing 1.5303549 N N
32 C18 C13 C C doub 1.4014068 N Y
33 C33 C35 C C sing 1.530969 N N
34 C15 C12 C C doub 1.3997042 N Y
35 C13 C12 C C sing 1.4182373 N Y
36 C13 C14 C C sing 1.4118689 N Y
37 C12 C11 C C sing 1.4099985 N Y
38 N19 C14 N C sing 1.3841044 N N
39 C14 N9 C N doub 1.3202353 N Y
40 C11 C10 C C doub 1.3599725 N Y
41 N9 C10 N C sing 1.3261406 N Y
42 C18 H1 C H sing 1.0798713 N N
43 C17 H2 C H sing 1.0799065 N N
44 C15 H3 C H sing 1.0802875 N N
45 C21 H4 C H sing 1.0898132 N N
46 C24 H5 C H sing 1.0804379 N N
47 C11 H6 C H sing 1.0804898 N N
48 C34 H7 C H sing 1.0902793 N N
49 C34 H8 C H sing 1.0890666 N N
50 C34 H9 C H sing 1.0900105 N N
51 C27 H10 C H sing 1.0805466 N N
52 C33 H11 C H sing 1.0892626 N N
53 N1 H12 N H sing 0.9698005 N N
54 C4 H13 C H sing 1.0802639 N N
55 C5 H14 C H sing 1.0799435 N N
56 C6 H15 C H sing 1.0806627 N N
57 C7 H16 C H sing 1.0800301 N N
58 C8 H17 C H sing 1.0800954 N N
59 C10 H18 C H sing 1.0794924 N N
60 N19 H19 N H sing 0.9699696 N N
61 N19 H20 N H sing 0.9699263 N N
62 N20 H21 N H sing 0.969521 N N
63 C28 H22 C H sing 1.0797064 N N
64 C31 H23 C H sing 1.0906461 N N
65 C31 H24 C H sing 1.0897752 N N
66 C32 H25 C H sing 1.0901394 N N
67 C32 H26 C H sing 1.0895159 N N
68 C32 H27 C H sing 1.0899197 N N
69 C35 H28 C H sing 1.0892608 N N
70 C35 H29 C H sing 1.0899045 N N
71 C35 H30 C H sing 1.0906278 N N



1OK : Used in PDB Entries

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