Chemical Components in the PDB

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E47 : Summary

Code

E47

One-letter code

X

Molecule name

5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde

Formula

C17 H16 N4 O3

Formal charge

0

Molecular weight

324.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O

IUPAC InChI

InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)

IUPAC InChI key

OPQSSAIBYNXUAR-UHFFFAOYSA-N
E47

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-13

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



E47 : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 1.341 1.248 -0.119
2 N3 N N2 N Y N 0 3.858 -1.988 -0.118
3 C4 C C1 N N N 0 0.234 2.986 -1.441
4 C5 C C2 N Y N 0 2.179 0.147 -0.116
5 C6 C C3 N Y N 0 4.289 -0.763 -0.326
6 C7 C C4 N Y N 0 2.565 -2.227 0.102
7 C8 C C5 N Y N 0 1.674 -1.14 0.109
8 C10 C C6 N Y N 0 0.344 -1.703 0.374
9 C13 C C7 N Y N 0 -3.243 -0.66 -0.142
10 C15 C C8 N Y N 0 -2.196 0.875 1.404
11 C17 C C9 N N N 0 -4.422 -1.092 -0.902
12 O1 O O1 N N N 0 0.689 3.954 -0.492
13 C1 C C10 N N N 0 0.823 3.441 0.836
14 C2 C C11 N N N 0 1.809 2.27 0.828
15 C3 C C12 N N N 0 1.215 1.81 -1.472
16 N2 N N3 N Y N 0 3.485 0.285 -0.327
17 N4 N N4 N Y N 0 1.833 -3.358 0.344
18 C9 C C13 N Y N 0 0.511 -3.042 0.506
19 C11 C C14 N Y N 0 -0.932 -0.953 0.479
20 C12 C C15 N Y N 0 -2.042 -1.37 -0.244
21 C14 C C16 N Y N 0 -3.313 0.472 0.687
22 C16 C C17 N Y N 0 -1.015 0.17 1.305
23 O2 O O2 N N N 0 -4.472 1.169 0.787
24 H7 H H1 N N N 0 -0.754 2.628 -1.15
25 H8 H H2 N N N 0 0.18 3.441 -2.429
26 H9 H H3 N N N 0 5.343 -0.608 -0.501
27 H13 H H4 N N N 0 -2.251 1.745 2.041
28 H16 H H5 N N N 0 -5.348 -0.542 -0.821
29 H2 H H8 N N N 0 1.195 4.226 1.494
30 H1 H H9 N N N 0 -0.148 3.096 1.193
31 H3 H H10 N N N 0 1.871 1.839 1.827
32 H4 H H11 N N N 0 2.793 2.625 0.523
33 H6 H H12 N N N 0 2.189 2.158 -1.814
34 H5 H H13 N N N 0 0.842 1.043 -2.151
35 H10 H H14 N N N 0 2.198 -4.255 0.394
36 H11 H H15 N N N 0 -0.279 -3.75 0.706
37 H12 H H16 N N N 0 -1.979 -2.238 -0.883
38 H14 H H17 N N N 0 -0.149 0.49 1.865
39 H15 H H18 N N N 0 -4.559 1.882 0.14
40 O3 O O3 N N Y 0 -4.356 -2.067 -1.621



E47 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C4 O C sing 1.43 N N
2 O1 C1 O C sing 1.43 N N
3 C4 C3 C C sing 1.53 N N
4 C1 C2 C C sing 1.53 N N
5 C3 N1 C N sing 1.47 N N
6 C2 N1 C N sing 1.47 N N
7 N1 C5 N C sing 1.38 N N
8 N2 C5 N C doub 1.33 N Y
9 N2 C6 N C sing 1.32 N Y
10 C5 C8 C C sing 1.4 N Y
11 O2 C14 O C sing 1.36 N N
12 C15 C14 C C doub 1.39 N Y
13 C15 C16 C C sing 1.38 N Y
14 C6 N3 C N doub 1.32 N Y
15 C14 C13 C C sing 1.4 N Y
16 C16 C11 C C doub 1.4 N Y
17 C8 C10 C C sing 1.47 N Y
18 C8 C7 C C doub 1.41 N Y
19 C13 C17 C C sing 1.47 N N
20 C13 C12 C C doub 1.4 N Y
21 C11 C12 C C sing 1.39 N Y
22 C11 C10 C C sing 1.48 N N
23 N3 C7 N C sing 1.33 N Y
24 C10 C9 C C doub 1.36 N Y
25 C7 N4 C N sing 1.37 N Y
26 C9 N4 C N sing 1.37 N Y
27 C4 H7 C H sing 1.09 N N
28 C4 H8 C H sing 1.09 N N
29 C6 H9 C H sing 1.08 N N
30 C15 H13 C H sing 1.08 N N
31 C17 H16 C H sing 1.08 N N
32 C1 H2 C H sing 1.09 N N
33 C1 H1 C H sing 1.09 N N
34 C2 H3 C H sing 1.09 N N
35 C2 H4 C H sing 1.09 N N
36 C3 H6 C H sing 1.09 N N
37 C3 H5 C H sing 1.09 N N
38 N4 H10 N H sing 0.97 N N
39 C9 H11 C H sing 1.08 N N
40 C12 H12 C H sing 1.08 N N
41 C16 H14 C H sing 1.08 N N
42 O2 H15 O H sing 0.97 N N
43 C17 O3 C O doub 1.21 N N



E47 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E47 8jmx Open in New Window Bound ligand 1 1