Chemical Components in the PDB

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7KX : Summary

Code

7KX

One-letter code

X

Molecule name

N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

Formula

C15 H14 N4 O

Formal charge

0

Molecular weight

266.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cnc(c1cccc(c1)NC(CC)=O)c3c2ncc3
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C15H14N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)

IUPAC InChI key

KBXLCIHWXYBYSJ-UHFFFAOYSA-N
7KX

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-07

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



7KX : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N3 N N1 N Y N 0 3.438 -2.008 0.608
2 C4 C C1 N Y N 0 -2.098 1.182 0.399
3 N2 N N2 N Y N 0 4.669 -0.43 -0.868
4 C7 C C2 N Y N 0 0.518 2.112 0.388
5 C6 C C3 N Y N 0 -0.534 3.005 0.342
6 C9 C C4 N Y N 0 -1.048 0.277 0.446
7 C13 C C5 N Y N 0 4.331 0.777 -1.419
8 C8 C C6 N Y N 0 0.266 0.741 0.441
9 C1 C C7 N N N 0 -5.262 -2.194 -1.057
10 C2 C C8 N N N 0 -5.177 -0.869 -0.297
11 C3 C C9 N N N 0 -3.738 -0.427 -0.219
12 O1 O O1 N N N 0 -2.867 -1.105 -0.721
13 N1 N N3 N N N 0 -3.419 0.722 0.41
14 C5 C C10 N Y N 0 -1.837 2.546 0.348
15 C10 C C11 N Y N 0 1.392 -0.22 0.491
16 C11 C C12 N Y N 0 2.588 0.036 -0.199
17 C12 C C13 N Y N 0 3.083 1.114 -1.051
18 C14 C C14 N Y N 0 3.631 -0.911 -0.118
19 C15 C C15 N Y N 0 2.299 -2.206 1.238
20 N4 N N4 N Y N 0 1.298 -1.349 1.191
21 H1 H H1 N N N 0 5.521 -0.879 -0.992
22 H2 H H2 N N N 0 1.535 2.475 0.384
23 H3 H H3 N N N 0 -0.337 4.066 0.301
24 H4 H H4 N N N 0 -1.249 -0.783 0.487
25 H5 H H5 N N N 0 4.971 1.371 -2.054
26 H6 H H6 N N N 0 -4.677 -2.951 -0.534
27 H7 H H7 N N N 0 -6.303 -2.514 -1.113
28 H8 H H8 N N N 0 -4.868 -2.061 -2.064
29 H9 H H9 N N N 0 -5.762 -0.112 -0.819
30 H10 H H10 N N N 0 -5.571 -1.002 0.711
31 H11 H H11 N N N 0 -4.106 1.23 0.87
32 H12 H H12 N N N 0 -2.656 3.249 0.311
33 H13 H H13 N N N 0 2.549 2.01 -1.331
34 H14 H H14 N N N 0 2.179 -3.109 1.818



7KX : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C3 O C doub 1.21 N N
2 C1 C2 C C sing 1.53 N N
3 C2 C3 C C sing 1.51 N N
4 C3 N1 C N sing 1.35 N N
5 N1 C4 N C sing 1.4 N N
6 C4 C5 C C doub 1.39 N Y
7 C4 C9 C C sing 1.39 N Y
8 C5 C6 C C sing 1.38 N Y
9 C9 C8 C C doub 1.39 N Y
10 C6 C7 C C doub 1.38 N Y
11 C8 C7 C C sing 1.39 N Y
12 C8 C10 C C sing 1.48 N N
13 C12 C13 C C doub 1.34 N Y
14 C12 C11 C C sing 1.46 N Y
15 C13 N2 C N sing 1.37 N Y
16 C11 C10 C C doub 1.4 N Y
17 C11 C14 C C sing 1.41 N Y
18 C10 N4 C N sing 1.33 N Y
19 N2 C14 N C sing 1.37 N Y
20 C14 N3 C N doub 1.33 N Y
21 N4 C15 N C doub 1.32 N Y
22 N3 C15 N C sing 1.32 N Y
23 N2 H1 N H sing 0.97 N N
24 C7 H2 C H sing 1.08 N N
25 C6 H3 C H sing 1.08 N N
26 C9 H4 C H sing 1.08 N N
27 C13 H5 C H sing 1.08 N N
28 C1 H6 C H sing 1.09 N N
29 C1 H7 C H sing 1.09 N N
30 C1 H8 C H sing 1.09 N N
31 C2 H9 C H sing 1.09 N N
32 C2 H10 C H sing 1.09 N N
33 N1 H11 N H sing 0.97 N N
34 C5 H12 C H sing 1.08 N N
35 C12 H13 C H sing 1.08 N N
36 C15 H14 C H sing 1.08 N N



7KX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7KX 5ttv Open in New Window Bound ligand 1 1