Chemical Components in the PDB

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A1K : Summary

Code

A1K

One-letter code

X

Molecule name

[4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone

Formula

C19 H21 Cl N6 O3

Formal charge

0

Molecular weight

416.861 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3)nc4[nH]cc(Cl)c14
SMILES OpenEye OEToolkits 2.0.6 CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)C(=O)N4CCOCC4)Cl
Canonical SMILES CACTVS 3.385 CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3)nc4[nH]cc(Cl)c14
Canonical SMILES OpenEye OEToolkits 2.0.6 CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)C(=O)N4CCOCC4)Cl

IUPAC InChI

InChI=1S/C19H21ClN6O3/c1-21-16-15-12(20)10-22-17(15)25-19(24-16)23-13-4-3-11(9-14(13)28-2)18(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24,25)

IUPAC InChI key

HUEKBQXFNHWTQQ-UHFFFAOYSA-N
A1K

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-09

Last modified at

2017-10-20

Status

Released

Obsoleted

Not Assigned



A1K : Atoms of Molecule

Total Number of Atoms: 50
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 -5.534 2.337 1.717
2 N1 N N1 N N N 0 -5.426 1.047 1.03
3 O1 O O1 N N N 0 1.163 3.562 -0.277
4 C2 C C2 N Y N 0 -4.201 0.617 0.554
5 N2 N N2 N Y N 0 -2.966 -2.233 -1.17
6 O2 O O2 N N N 0 4.869 0.387 -1.981
7 C3 C C3 N Y N 0 -4.079 -0.615 -0.106
8 N3 N N3 N Y N 0 -1.775 -0.201 -0.37
9 O3 O O3 N N N 0 6.41 -2.153 1.74
10 C4 C C4 N Y N 0 -5.004 -1.69 -0.468
11 N4 N N4 N N N 0 -0.828 1.77 0.437
12 C5 C C5 N Y N 0 -4.28 -2.628 -1.102
13 N5 N N5 N N N 0 4.909 -1.03 -0.271
14 C6 C C6 N Y N 0 -2.813 -1.012 -0.573
15 N6 N N6 N Y N 0 -3.112 1.363 0.707
16 C7 C C7 N Y N 0 -1.934 0.954 0.252
17 C8 C C8 N Y N 0 0.44 1.315 0.08
18 C9 C C9 N Y N 0 0.713 -0.048 0.074
19 C10 C C10 N Y N 0 1.965 -0.501 -0.278
20 C11 C C11 N Y N 0 2.965 0.409 -0.63
21 C12 C C12 N Y N 0 2.691 1.78 -0.626
22 C13 C C13 N Y N 0 1.433 2.229 -0.277
23 C14 C C14 N N N 0 2.226 4.44 -0.653
24 C15 C C15 N N N 0 4.306 -0.075 -1.007
25 C16 C C16 N N N 0 6.282 -1.466 -0.572
26 C17 C C17 N N N 0 7.099 -1.421 0.724
27 C18 C C18 N N N 0 5.131 -1.613 2.085
28 C19 C C19 N N N 0 4.213 -1.668 0.858
29 CL1 CL CL1 N N N 0 -6.708 -1.743 -0.142
30 H1 H H1 N N N 0 -5.217 3.134 1.045
31 H2 H H2 N N N 0 -6.568 2.503 2.017
32 H3 H H3 N N N 0 -4.895 2.332 2.601
33 H4 H H4 N N N 0 -6.214 0.495 0.909
34 H5 H H5 N N N 0 -2.252 -2.744 -1.582
35 H6 H H6 N N N 0 -0.938 2.657 0.814
36 H7 H H7 N N N 0 -4.672 -3.553 -1.497
37 H8 H H8 N N N 0 -0.058 -0.753 0.347
38 H9 H H9 N N N 0 2.174 -1.561 -0.281
39 H10 H H10 N N N 0 3.462 2.487 -0.898
40 H11 H H11 N N N 0 2.547 4.207 -1.668
41 H12 H H12 N N N 0 1.877 5.472 -0.61
42 H13 H H13 N N N 0 3.063 4.311 0.032
43 H14 H H14 N N N 0 6.266 -2.484 -0.962
44 H15 H H15 N N N 0 6.725 -0.797 -1.31
45 H16 H H16 N N N 0 7.222 -0.386 1.041
46 H17 H H17 N N N 0 8.078 -1.87 0.553
47 H18 H H18 N N N 0 4.695 -2.2 2.893
48 H19 H H19 N N N 0 5.248 -0.578 2.407
49 H20 H H20 N N N 0 3.287 -1.133 1.069
50 H21 H H21 N N N 0 3.99 -2.706 0.613



A1K : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C4 CL C sing 1.74 N N
2 C1 N1 C N sing 1.47 N N
3 N1 C2 N C sing 1.38 N N
4 C4 C5 C C doub 1.34 N Y
5 C4 C3 C C sing 1.46 N Y
6 C5 N2 C N sing 1.37 N Y
7 C2 C3 C C doub 1.4 N Y
8 C2 N6 C N sing 1.33 N Y
9 C3 C6 C C sing 1.41 N Y
10 N6 C7 N C doub 1.33 N Y
11 N2 C6 N C sing 1.37 N Y
12 C6 N3 C N doub 1.33 N Y
13 C10 C9 C C doub 1.38 N Y
14 C10 C11 C C sing 1.4 N Y
15 C9 C8 C C sing 1.39 N Y
16 C7 N3 C N sing 1.32 N Y
17 C7 N4 C N sing 1.39 N N
18 O2 C15 O C doub 1.22 N N
19 C15 C11 C C sing 1.47 N N
20 C15 N5 C N sing 1.35 N N
21 C11 C12 C C doub 1.4 N Y
22 C8 N4 C N sing 1.39 N N
23 C8 C13 C C doub 1.4 N Y
24 C17 C16 C C sing 1.53 N N
25 C17 O3 C O sing 1.43 N N
26 N5 C16 N C sing 1.47 N N
27 N5 C19 N C sing 1.47 N N
28 C12 C13 C C sing 1.38 N Y
29 C13 O1 C O sing 1.36 N N
30 C18 O3 C O sing 1.43 N N
31 C18 C19 C C sing 1.53 N N
32 O1 C14 O C sing 1.43 N N
33 C1 H1 C H sing 1.09 N N
34 C1 H2 C H sing 1.09 N N
35 C1 H3 C H sing 1.09 N N
36 N1 H4 N H sing 0.97 N N
37 N2 H5 N H sing 0.97 N N
38 N4 H6 N H sing 0.97 N N
39 C5 H7 C H sing 1.08 N N
40 C9 H8 C H sing 1.08 N N
41 C10 H9 C H sing 1.08 N N
42 C12 H10 C H sing 1.08 N N
43 C14 H11 C H sing 1.09 N N
44 C14 H12 C H sing 1.09 N N
45 C14 H13 C H sing 1.09 N N
46 C16 H14 C H sing 1.09 N N
47 C16 H15 C H sing 1.09 N N
48 C17 H16 C H sing 1.09 N N
49 C17 H17 C H sing 1.09 N N
50 C18 H18 C H sing 1.09 N N
51 C18 H19 C H sing 1.09 N N
52 C19 H20 C H sing 1.09 N N
53 C19 H21 C H sing 1.09 N N



A1K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1K 5op7 Open in New Window Bound ligand 1 1