Chemical Components in the PDB

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6R0 : Summary

Code

6R0

One-letter code

X

Molecule name

(3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

Formula

C25 H36 N6 O2

Formal charge

0

Molecular weight

452.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1[CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
SMILES OpenEye OEToolkits 2.0.5 CN1C2CCN(CC2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6
Canonical SMILES CACTVS 3.385 CN1[C@@H]2CCN(C[C@@H]2CC1=O)[C@@H]3CC[C@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
Canonical SMILES OpenEye OEToolkits 2.0.5 CN1[C@@H]2CCN(C[C@@H]2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6

IUPAC InChI

InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m0/s1

IUPAC InChI key

MLNKSPKBBXWPSG-VNYTWHDVSA-N
6R0

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-26

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned



6R0 : 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 C1 C C1 N N N 0 7.648 -0.618 0.747
2 C2 C C2 N N N 0 6.383 -1.426 0.951
3 C3 C C3 S N N 0 5.671 -1.326 -0.415
4 C7 C C4 N N N 0 4.177 -1.425 -0.274
5 C8 C C5 N N N 0 2.118 -0.35 0.392
6 C9 C C6 N N N 0 1.479 -0.595 -0.976
7 C10 C C7 N N N 0 -0.034 -0.757 -0.81
8 C11 C C8 N N N 0 -0.618 0.516 -0.194
9 C12 C C9 N N N 0 0.021 0.761 1.174
10 C13 C C10 N N N 0 1.533 0.923 1.008
11 C14 C C11 N Y N 0 -2.882 1.478 -0.002
12 C15 C C12 N Y N 0 -3.138 3.771 0.03
13 C16 C C13 N Y N 0 -5.065 2.514 0.072
14 C19 C C14 N Y N 0 -6.45 0.749 0.099
15 C20 C C15 N N N 0 -4.86 -1.24 0.034
16 C21 C C16 N N N 0 -5.357 -1.866 -1.273
17 C22 C C17 N N N 0 -5.063 -3.368 -1.254
18 C24 C C18 N N N 0 -5.53 -1.948 1.215
19 O O O1 N N N 0 8.625 -0.661 1.464
20 N1 N N1 N N N 0 3.57 -0.194 0.234
21 C6 C C19 N N N 0 3.885 0.927 -0.664
22 C5 C C20 N N N 0 5.381 1.205 -0.587
23 C4 C C21 R N N 0 6.191 0.001 -0.956
24 N N N2 N N N 0 7.531 0.152 -0.352
25 C C C22 N N N 0 8.585 1.027 -0.871
26 N2 N N3 N N N 0 -2.067 0.361 -0.036
27 C17 C C23 N Y N 0 -4.279 1.347 0.039
28 C18 C C24 N Y N 0 -5.214 0.225 0.058
29 N5 N N4 N Y N 0 -6.373 2.118 0.104
30 N4 N N5 N Y N 0 -4.45 3.696 0.063
31 N3 N N6 N Y N 0 -2.362 2.701 -0.003
32 C23 C C25 N N N 0 -5.23 -3.448 1.138
33 O1 O O2 N N N 0 -5.691 -3.961 -0.115
34 H1 H H1 N N N 0 6.623 -2.464 1.183
35 H2 H H2 N N N 0 5.77 -0.989 1.739
36 H3 H H3 N N N 0 6.022 -2.133 -1.057
37 H4 H H4 N N N 0 3.746 -1.652 -1.249
38 H5 H H5 N N N 0 3.942 -2.239 0.412
39 H6 H H6 N N N 0 1.913 -1.198 1.046
40 H7 H H7 N N N 0 1.684 0.253 -1.63
41 H8 H H8 N N N 0 1.895 -1.501 -1.415
42 H9 H H9 N N N 0 -0.489 -0.931 -1.785
43 H10 H H10 N N N 0 -0.239 -1.604 -0.157
44 H11 H H11 N N N 0 -0.413 1.364 -0.848
45 H12 H H12 N N N 0 -0.396 1.667 1.612
46 H13 H H13 N N N 0 -0.184 -0.087 1.828
47 H14 H H14 N N N 0 1.989 1.097 1.983
48 H15 H H15 N N N 0 1.739 1.77 0.354
49 H16 H H16 N N N 0 -2.674 4.746 0.028
50 H17 H H17 N N N 0 -7.366 0.178 0.122
51 H18 H H18 N N N 0 -3.779 -1.355 0.105
52 H19 H H19 N N N 0 -6.431 -1.706 -1.369
53 H20 H H20 N N N 0 -4.844 -1.404 -2.116
54 H21 H H21 N N N 0 -5.453 -3.826 -2.163
55 H22 H H22 N N N 0 -3.987 -3.528 -1.2
56 H23 H H23 N N N 0 -5.139 -1.546 2.15
57 H24 H H24 N N N 0 -6.608 -1.789 1.172
58 H26 H H26 N N N 0 3.614 0.664 -1.687
59 H27 H H27 N N N 0 3.332 1.813 -0.352
60 H28 H H28 N N N 0 5.624 2.024 -1.264
61 H29 H H29 N N N 0 5.633 1.502 0.431
62 H30 H H30 N N N 0 6.278 -0.067 -2.04
63 H31 H H31 N N N 0 9.465 0.955 -0.233
64 H32 H H32 N N N 0 8.844 0.722 -1.885
65 H33 H H33 N N N 0 8.228 2.057 -0.883
66 H34 H H34 N N N 0 -2.454 -0.525 0.045
67 H35 H H35 N N N 0 -7.135 2.717 0.131
68 H37 H H37 N N N 0 -5.739 -3.963 1.953
69 H36 H H36 N N N 0 -4.155 -3.608 1.223



6R0 : 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 O1 C23 O C sing 1.43 N N
2 O1 C22 O C sing 1.43 N N
3 C23 C24 C C sing 1.53 N N
4 C22 C21 C C sing 1.53 N N
5 C24 C20 C C sing 1.53 N N
6 C21 C20 C C sing 1.53 N N
7 C19 C18 C C doub 1.34 N Y
8 C19 N5 C N sing 1.37 N Y
9 C20 C18 C C sing 1.51 N N
10 C18 C17 C C sing 1.46 N Y
11 N5 C16 N C sing 1.37 N Y
12 C17 C16 C C doub 1.41 N Y
13 C17 C14 C C sing 1.4 N Y
14 C16 N4 C N sing 1.33 N Y
15 N4 C15 N C doub 1.31 N Y
16 C14 N2 C N sing 1.38 N N
17 C14 N3 C N doub 1.33 N Y
18 N2 C11 N C sing 1.47 N N
19 C15 N3 C N sing 1.32 N Y
20 C10 C11 C C sing 1.53 N N
21 C10 C9 C C sing 1.53 N N
22 C11 C12 C C sing 1.53 N N
23 C9 C8 C C sing 1.53 N N
24 C12 C13 C C sing 1.53 N N
25 C8 C13 C C sing 1.53 N N
26 C8 N1 C N sing 1.47 N N
27 N1 C6 N C sing 1.47 N N
28 N1 C7 N C sing 1.46 N N
29 C N C N sing 1.46 N N
30 C6 C5 C C sing 1.52 N N
31 O C1 O C doub 1.21 N N
32 C7 C3 C C sing 1.5 N N
33 N C1 N C sing 1.35 N N
34 N C4 N C sing 1.48 N N
35 C1 C2 C C sing 1.51 N N
36 C5 C4 C C sing 1.5 N N
37 C4 C3 C C sing 1.52 N N
38 C3 C2 C C sing 1.54 N N
39 C2 H1 C H sing 1.09 N N
40 C2 H2 C H sing 1.09 N N
41 C3 H3 C H sing 1.09 N N
42 C7 H4 C H sing 1.09 N N
43 C7 H5 C H sing 1.09 N N
44 C8 H6 C H sing 1.09 N N
45 C9 H7 C H sing 1.09 N N
46 C9 H8 C H sing 1.09 N N
47 C10 H9 C H sing 1.09 N N
48 C10 H10 C H sing 1.09 N N
49 C11 H11 C H sing 1.09 N N
50 C12 H12 C H sing 1.09 N N
51 C12 H13 C H sing 1.09 N N
52 C13 H14 C H sing 1.09 N N
53 C13 H15 C H sing 1.09 N N
54 C15 H16 C H sing 1.08 N N
55 C19 H17 C H sing 1.08 N N
56 C20 H18 C H sing 1.09 N N
57 C21 H19 C H sing 1.09 N N
58 C21 H20 C H sing 1.09 N N
59 C22 H21 C H sing 1.09 N N
60 C22 H22 C H sing 1.09 N N
61 C24 H23 C H sing 1.09 N N
62 C24 H24 C H sing 1.09 N N
63 C6 H26 C H sing 1.09 N N
64 C6 H27 C H sing 1.09 N N
65 C5 H28 C H sing 1.09 N N
66 C5 H29 C H sing 1.09 N N
67 C4 H30 C H sing 1.09 N N
68 C H31 C H sing 1.09 N N
69 C H32 C H sing 1.09 N N
70 C H33 C H sing 1.09 N N
71 N2 H34 N H sing 0.97 N N
72 N5 H35 N H sing 0.97 N N
73 C23 H36 C H sing 1.09 N N
74 C23 H37 C H sing 1.09 N N



6R0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6R0 5k7g Open in New Window Bound ligand 4 1