Chemical Components in the PDB

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IEN : Summary

Code

IEN

One-letter code

X

Molecule name

6-cyclopropyl-N-[1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-cyclopropyl-N-[1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 6-cyclopropyl-~{N}-(2-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Formula

C21 H18 N8 O

Formal charge

0

Molecular weight

398.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccnn1c1ncccc1)c1nc(ccc1Nc1cncnc1)C1CC1
SMILES CACTVS 3.385 O=C(Nc1ccnn1c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)n2c(ccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
Canonical SMILES CACTVS 3.385 O=C(Nc1ccnn1c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)n2c(ccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

IUPAC InChI

InChI=1S/C21H18N8O/c30-21(28-19-8-10-25-29(19)18-3-1-2-9-24-18)20-17(26-15-11-22-13-23-12-15)7-6-16(27-20)14-4-5-14/h1-3,6-14,26H,4-5H2,(H,28,30)

IUPAC InChI key

ICLOLUJQHKQENN-UHFFFAOYSA-N
IEN

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned



IEN : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 1.221 -3.129 0.092
2 C11 C C2 N Y N 0 -3.84 0.743 0.096
3 C15 C C3 N N N 0 1.168 -5.714 0.338
4 C16 C C4 N Y N 0 -2.197 3.639 -1.126
5 C21 C C5 N Y N 0 3.301 -2.062 -0.417
6 C22 C C6 N Y N 0 3.474 1.29 -0.042
7 C23 C C7 N Y N 0 2.6 -3.196 -0.055
8 C24 C C8 N Y N 0 3.894 3.215 1.769
9 C25 C C9 N Y N 0 4.214 2.426 -0.364
10 C26 C C10 N Y N 0 2.959 1.183 1.247
11 C27 C C11 N Y N 0 -4.996 1.133 0.76
12 C28 C C12 N Y N 0 -4.368 -1.487 0.359
13 C1 C C13 N Y N 0 -1.624 1.546 -0.61
14 N2 N N1 N Y N 0 -2.957 1.714 -0.384
15 C3 C C14 N Y N 0 1.198 -0.889 -0.464
16 N4 N N2 N Y N 0 0.57 -2.007 -0.114
17 C5 C C15 N N N 0 0.425 0.351 -0.678
18 N6 N N3 N N N 0 -0.895 0.377 -0.408
19 N7 N N4 N Y N 0 -3.284 3.034 -0.72
20 C8 C C16 N Y N 0 2.59 -0.879 -0.625
21 C9 C C17 N Y N 0 -1.137 2.73 -1.072
22 C12 C C18 N N N 0 0.457 -4.367 0.487
23 N13 N N5 N N N 0 3.25 0.287 -0.99
24 C14 C C19 N N N 0 0.046 -5.33 -0.629
25 N17 N N6 N Y N 0 -3.565 -0.539 -0.083
26 O18 O O1 N N N 0 0.979 1.348 -1.097
27 N19 N N7 N Y N 0 4.398 3.354 0.56
28 N20 N N8 N Y N 0 3.188 2.156 2.113
29 C29 C C20 N Y N 0 -5.86 0.161 1.236
30 C30 C C21 N Y N 0 -5.535 -1.172 1.029
31 H38 H H1 N N N 0 2.188 -5.704 -0.046
32 H37 H H2 N N N 0 0.952 -6.482 1.081
33 H39 H H3 N N N 0 -2.131 4.667 -1.453
34 H40 H H4 N N N 0 4.374 -2.09 -0.536
35 H41 H H5 N N N 0 3.121 -4.127 0.114
36 H42 H H6 N N N 0 4.063 3.991 2.501
37 H43 H H7 N N N 0 4.63 2.546 -1.353
38 H44 H H8 N N N 0 2.38 0.318 1.536
39 H45 H H9 N N N 0 -5.218 2.18 0.904
40 H46 H H10 N N N 0 -4.111 -2.523 0.195
41 H31 H H11 N N N 0 -1.338 -0.419 -0.073
42 H32 H H12 N N N 0 -0.112 2.931 -1.347
43 H33 H H13 N N N 0 -0.227 -4.249 1.327
44 H34 H H14 N N N 0 3.556 0.406 -1.903
45 H35 H H15 N N N 0 0.328 -5.069 -1.649
46 H36 H H16 N N N 0 -0.908 -5.846 -0.523
47 H47 H H17 N N N 0 -6.766 0.434 1.757
48 H48 H H18 N N N 0 -6.187 -1.954 1.387



IEN : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C9 C C doub 1.36 N Y
2 C1 N6 C N sing 1.39 N N
3 C1 N2 C N sing 1.36 N Y
4 N2 N7 N N sing 1.4 N Y
5 N2 C11 N C sing 1.4 N N
6 C3 C8 C C doub 1.4 N Y
7 C3 N4 C N sing 1.33 N Y
8 C3 C5 C C sing 1.48 N N
9 N4 C10 N C doub 1.31 N Y
10 C5 O18 C O doub 1.22 N N
11 C5 N6 C N sing 1.35 N N
12 N7 C16 N C doub 1.31 N Y
13 C8 C21 C C sing 1.4 N Y
14 C8 N13 C N sing 1.39 N N
15 C9 C16 C C sing 1.4 N Y
16 C10 C12 C C sing 1.51 N N
17 C10 C23 C C sing 1.39 N Y
18 C11 C27 C C doub 1.39 N Y
19 C11 N17 C N sing 1.32 N Y
20 C12 C14 C C sing 1.53 N N
21 C12 C15 C C sing 1.53 N N
22 N13 C22 N C sing 1.4 N N
23 C14 C15 C C sing 1.53 N N
24 N17 C28 N C doub 1.32 N Y
25 N19 C25 N C doub 1.32 N Y
26 N19 C24 N C sing 1.32 N Y
27 N20 C24 N C doub 1.32 N Y
28 N20 C26 N C sing 1.32 N Y
29 C21 C23 C C doub 1.38 N Y
30 C22 C25 C C sing 1.39 N Y
31 C22 C26 C C doub 1.39 N Y
32 C27 C29 C C sing 1.38 N Y
33 C28 C30 C C sing 1.38 N Y
34 C29 C30 C C doub 1.39 N Y
35 C15 H38 C H sing 1.09 N N
36 C15 H37 C H sing 1.09 N N
37 C16 H39 C H sing 1.08 N N
38 C21 H40 C H sing 1.08 N N
39 C23 H41 C H sing 1.08 N N
40 C24 H42 C H sing 1.08 N N
41 C25 H43 C H sing 1.08 N N
42 C26 H44 C H sing 1.08 N N
43 C27 H45 C H sing 1.08 N N
44 C28 H46 C H sing 1.08 N N
45 N6 H31 N H sing 0.97 N N
46 C9 H32 C H sing 1.08 N N
47 C12 H33 C H sing 1.09 N N
48 N13 H34 N H sing 0.97 N N
49 C14 H35 C H sing 1.09 N N
50 C14 H36 C H sing 1.09 N N
51 C29 H47 C H sing 1.08 N N
52 C30 H48 C H sing 1.08 N N



IEN : Used in PDB Entries

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