Chemical Components in the PDB

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6K4 : Summary

Code

6K4

One-letter code

X

Molecule name

N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
OpenEye OEToolkits 2.0.4 ~{N}-[5-[2-azanyl-7-(2-methyl-1-oxidanyl-propan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]carbonylpyridin-3-yl]-2-(5-chloranylpyridin-2-yl)ethanamide

Formula

C23 H22 Cl N7 O3

Formal charge

0

Molecular weight

479.919 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)C(C)(C)n2cc(c1cnc(N)nc12)C(=O)c4cc(NC(Cc3ncc(cc3)Cl)=O)cnc4
SMILES CACTVS 3.385 CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14
SMILES OpenEye OEToolkits 2.0.4 CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl
Canonical SMILES CACTVS 3.385 CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl

IUPAC InChI

InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)

IUPAC InChI key

BPIWZDNVMQQBQX-UHFFFAOYSA-N
6K4

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-20

Last modified at

2017-02-24

Status

Released

Obsoleted

Not Assigned



6K4 : Atoms of Molecule

Total Number of Atoms: 56
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 0.636 -0.924 -2.768
2 C7 C C2 N Y N 0 1.87 0.35 -0.645
3 C8 C C3 N Y N 0 2.576 0.811 0.43
4 C15 C C4 N Y N 0 -0.679 3.594 -0.377
5 C17 C C5 N N N 0 -2.513 2.079 -0.418
6 C20 C C6 N Y N 0 -4.243 0.33 -0.34
7 C21 C C7 N Y N 0 -5.52 0.275 0.187
8 C22 C C8 N Y N 0 -5.932 -0.876 0.84
9 C28 C C9 N Y N 0 3.442 -0.3 0.863
10 C1 C C10 N N N 0 0.981 -2.986 -1.399
11 C2 C C11 N N N 0 1.662 -1.749 -1.988
12 C3 C C12 N N N 0 2.787 -2.185 -2.929
13 O5 O O1 N N N 0 0.092 -1.717 -3.825
14 N6 N N1 N Y N 0 2.22 -0.936 -0.905
15 C9 C C13 N N N 0 2.49 2.146 1.033
16 O10 O O2 N N N 0 3.258 2.464 1.921
17 C11 C C14 N Y N 0 1.468 3.106 0.561
18 C12 C C15 N Y N 0 1.709 4.48 0.613
19 N13 N N2 N Y N 0 0.804 5.338 0.188
20 C14 C C16 N Y N 0 -0.358 4.944 -0.295
21 N16 N N3 N N N 0 -1.916 3.19 -0.892
22 O18 O O3 N N N 0 -2.027 1.483 0.52
23 C19 C C17 N N N 0 -3.785 1.577 -1.052
24 C23 C C18 N Y N 0 -5.04 -1.935 0.938
25 CL CL CL1 N N N 0 -5.502 -3.401 1.744
26 C25 C C19 N Y N 0 -3.779 -1.806 0.385
27 N26 N N4 N Y N 0 -3.42 -0.693 -0.224
28 C27 C C20 N Y N 0 0.246 2.651 0.054
29 C29 C C21 N Y N 0 4.381 -0.48 1.872
30 N30 N N5 N Y N 0 4.99 -1.651 1.97
31 C31 C C22 N Y N 0 4.715 -2.637 1.126
32 N32 N N6 N N N 0 5.379 -3.844 1.27
33 N33 N N7 N Y N 0 3.83 -2.509 0.151
34 C34 C C23 N Y N 0 3.173 -1.366 -0.018
35 H1 H H1 N N N 0 -0.166 -0.613 -2.098
36 H2 H H2 N N N 0 1.121 -0.043 -3.188
37 H3 H H3 N N N 0 1.141 0.92 -1.201
38 H4 H H4 N N N 0 -6.187 1.119 0.092
39 H5 H H5 N N N 0 -6.924 -0.947 1.262
40 H6 H H6 N N N 0 0.566 -3.59 -2.206
41 H7 H H7 N N N 0 1.712 -3.573 -0.844
42 H8 H H8 N N N 0 0.179 -2.675 -0.729
43 H9 H H9 N N N 0 3.272 -1.304 -3.349
44 H10 H H10 N N N 0 3.518 -2.773 -2.374
45 H11 H H11 N N N 0 2.372 -2.79 -3.735
46 H12 H H12 N N N 0 -0.567 -1.257 -4.363
47 H13 H H13 N N N 0 2.648 4.843 1.003
48 H14 H H14 N N N 0 -1.071 5.682 -0.633
49 H15 H H15 N N N 0 -2.344 3.71 -1.591
50 H16 H H16 N N N 0 -4.556 2.343 -0.975
51 H17 H H17 N N N 0 -3.602 1.349 -2.102
52 H18 H H18 N N N 0 -3.079 -2.625 0.457
53 H19 H H19 N N N 0 0.027 1.595 -0.001
54 H20 H H20 N N N 0 4.608 0.319 2.562
55 H21 H H21 N N N 0 6.031 -3.957 1.979
56 H22 H H22 N N N 0 5.192 -4.576 0.663



6K4 : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 O5 C O sing 1.43 N N
2 C4 C2 C C sing 1.53 N N
3 C1 C2 C C sing 1.53 N N
4 C2 C3 C C sing 1.53 N N
5 C2 N6 C N sing 1.46 N N
6 N6 C7 N C sing 1.36 N Y
7 N6 C34 N C sing 1.37 N Y
8 C7 C8 C C doub 1.37 N Y
9 C22 C21 C C doub 1.39 N Y
10 C22 C23 C C sing 1.39 N Y
11 C21 C20 C C sing 1.38 N Y
12 C34 N33 C N doub 1.33 N Y
13 C34 C28 C C sing 1.41 N Y
14 N33 C31 N C sing 1.32 N Y
15 N13 C14 N C doub 1.32 N Y
16 N13 C12 N C sing 1.32 N Y
17 C14 C15 C C sing 1.39 N Y
18 CL C23 CL C sing 1.74 N N
19 O18 C17 O C doub 1.21 N N
20 C23 C25 C C doub 1.38 N Y
21 C12 C11 C C doub 1.4 N Y
22 C17 C19 C C sing 1.51 N N
23 C17 N16 C N sing 1.35 N N
24 C20 C19 C C sing 1.51 N N
25 C20 N26 C N doub 1.32 N Y
26 C8 C28 C C sing 1.47 N Y
27 C8 C9 C C sing 1.47 N N
28 C15 N16 C N sing 1.4 N N
29 C15 C27 C C doub 1.39 N Y
30 N32 C31 N C sing 1.39 N N
31 C31 N30 C N doub 1.33 N Y
32 C28 C29 C C doub 1.39 N Y
33 C11 C27 C C sing 1.4 N Y
34 C11 C9 C C sing 1.48 N N
35 C25 N26 C N sing 1.32 N Y
36 C9 O10 C O doub 1.22 N N
37 N30 C29 N C sing 1.32 N Y
38 C4 H1 C H sing 1.09 N N
39 C4 H2 C H sing 1.09 N N
40 C7 H3 C H sing 1.08 N N
41 C21 H4 C H sing 1.08 N N
42 C22 H5 C H sing 1.08 N N
43 C1 H6 C H sing 1.09 N N
44 C1 H7 C H sing 1.09 N N
45 C1 H8 C H sing 1.09 N N
46 C3 H9 C H sing 1.09 N N
47 C3 H10 C H sing 1.09 N N
48 C3 H11 C H sing 1.09 N N
49 O5 H12 O H sing 0.97 N N
50 C12 H13 C H sing 1.08 N N
51 C14 H14 C H sing 1.08 N N
52 N16 H15 N H sing 0.97 N N
53 C19 H16 C H sing 1.09 N N
54 C19 H17 C H sing 1.09 N N
55 C25 H18 C H sing 1.08 N N
56 C27 H19 C H sing 1.08 N N
57 C29 H20 C H sing 1.08 N N
58 N32 H21 N H sing 0.97 N N
59 N32 H22 N H sing 0.97 N N



6K4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6K4 5jfx Open in New Window Bound ligand 1 1