Chemical Components in the PDB

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IE7 : Summary

Code

IE7

One-letter code

X

Molecule name

4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.7 4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide

Formula

C21 H19 N7 O2

Formal charge

0

Molecular weight

401.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)c5ccccc5
Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)c5ccccc5

IUPAC InChI

InChI=1S/C21H19N7O2/c1-26-18(16(13-22-26)21(30)27-9-5-10-27)20(29)23-15-8-11-28-17(12-15)24-19(25-28)14-6-3-2-4-7-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,29)

IUPAC InChI key

REXMTIADIGLPDL-UHFFFAOYSA-N
IE7

wwPDB Information

Atom count

49 (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



IE7 : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N N N 0 -5.758 3.342 -0.093
2 C15 C C2 N N N 0 -6.826 1.673 0.617
3 C16 C C3 N Y N 0 0.282 -0.652 -0.037
4 C17 C C4 N Y N 0 0.556 -0.83 -1.409
5 C18 C C5 N Y N 0 1.815 -0.689 -1.872
6 C19 C C6 N Y N 0 1.313 -0.334 0.822
7 C20 C C7 N Y N 0 2.613 -0.195 0.307
8 C23 C C8 N Y N 0 4.736 0.109 -0.053
9 C25 C C9 N Y N 0 6.17 0.396 0.199
10 C26 C C10 N Y N 0 7.082 0.378 -0.854
11 C27 C C11 N Y N 0 8.415 0.646 -0.614
12 C28 C C12 N Y N 0 8.845 0.931 0.669
13 C4 C C15 N Y N 0 -5.538 -1.002 0.758
14 N1 N N1 N Y N 0 -3.875 -2.431 0.509
15 C2 C C13 N Y N 0 -3.398 -1.228 0.093
16 C3 C C14 N Y N 0 -4.432 -0.306 0.242
17 N5 N N2 N Y N 0 -5.203 -2.257 0.914
18 C6 C C16 N N N 0 -3.131 -3.693 0.524
19 C7 C C17 N N N 0 -2.043 -0.951 -0.417
20 C8 C C18 N N N 0 -4.377 1.134 -0.083
21 N9 N N3 N N N 0 -1.018 -0.79 0.444
22 O10 O O1 N N N 0 -1.849 -0.869 -1.614
23 O11 O O2 N N N 0 -3.354 1.618 -0.526
24 N12 N N4 N N N 0 -5.46 1.911 0.112
25 C14 C C19 N N N 0 -7.232 2.913 -0.2
26 N21 N N5 N Y N 0 2.837 -0.376 -1.03
27 N22 N N6 N Y N 0 4.21 -0.174 -1.23
28 N24 N N7 N Y N 0 3.778 0.098 0.874
29 C29 C C20 N Y N 0 7.944 0.949 1.718
30 C30 C C21 N Y N 0 6.608 0.689 1.488
31 H4 H H4 N N N 0 -6.925 1.803 1.695
32 H1 H H1 N N N 0 -5.543 3.964 0.776
33 H2 H H2 N N N 0 -5.35 3.749 -1.019
34 H3 H H3 N N N 0 -7.272 0.746 0.258
35 H5 H H5 N N N 0 -0.244 -1.079 -2.09
36 H6 H H6 N N N 0 2.015 -0.827 -2.924
37 H7 H H7 N N N 0 1.124 -0.193 1.876
38 H8 H H8 N N N 0 6.747 0.155 -1.857
39 H9 H H9 N N N 0 9.123 0.633 -1.43
40 H10 H H10 N N N 0 9.889 1.14 0.852
41 H11 H H11 N N N 0 -6.503 -0.574 0.988
42 H12 H H12 N N N 0 -2.697 -3.846 1.511
43 H13 H H13 N N N 0 -3.806 -4.516 0.291
44 H17 H H17 N N N 0 -7.55 2.684 -1.217
45 H14 H H14 N N N 0 -2.336 -3.654 -0.221
46 H15 H H15 N N N 0 -1.186 -0.771 1.4
47 H16 H H16 N N N 0 -7.921 3.577 0.323
48 H18 H H18 N N N 0 8.286 1.172 2.718
49 H19 H H19 N N N 0 5.905 0.708 2.307



IE7 : 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 N1 C2 N C sing 1.36 N Y
2 N1 N5 N N sing 1.4 N Y
3 N1 C6 N C sing 1.47 N N
4 C2 C3 C C doub 1.39 N Y
5 C2 C7 C C sing 1.47 N N
6 C3 C4 C C sing 1.4 N Y
7 C3 C8 C C sing 1.48 N N
8 C4 N5 C N doub 1.31 N Y
9 C7 N9 C N sing 1.35 N N
10 C7 O10 C O doub 1.22 N N
11 C8 O11 C O doub 1.22 N N
12 C8 N12 C N sing 1.35 N N
13 N9 C16 N C sing 1.39 N N
14 N12 C13 N C sing 1.48 N N
15 N12 C15 N C sing 1.48 N N
16 C13 C14 C C sing 1.54 N N
17 C14 C15 C C sing 1.54 N N
18 C16 C17 C C sing 1.41 N Y
19 C16 C19 C C doub 1.38 N Y
20 C17 C18 C C doub 1.35 N Y
21 C18 N21 C N sing 1.36 N Y
22 C19 C20 C C sing 1.41 N Y
23 C20 N21 C N sing 1.37 N Y
24 C20 N24 C N doub 1.33 N Y
25 N21 N22 N N sing 1.4 N Y
26 N22 C23 N C doub 1.32 N Y
27 C23 N24 C N sing 1.33 N Y
28 C23 C25 C C sing 1.48 N N
29 C25 C26 C C doub 1.39 N Y
30 C25 C30 C C sing 1.39 N Y
31 C26 C27 C C sing 1.38 N Y
32 C27 C28 C C doub 1.38 N Y
33 C28 C29 C C sing 1.38 N Y
34 C29 C30 C C doub 1.38 N Y
35 C13 H1 C H sing 1.09 N N
36 C13 H2 C H sing 1.09 N N
37 C15 H3 C H sing 1.09 N N
38 C15 H4 C H sing 1.09 N N
39 C17 H5 C H sing 1.08 N N
40 C18 H6 C H sing 1.08 N N
41 C19 H7 C H sing 1.08 N N
42 C26 H8 C H sing 1.08 N N
43 C27 H9 C H sing 1.08 N N
44 C28 H10 C H sing 1.08 N N
45 C4 H11 C H sing 1.08 N N
46 C6 H12 C H sing 1.09 N N
47 C6 H13 C H sing 1.09 N N
48 C6 H14 C H sing 1.09 N N
49 N9 H15 N H sing 0.97 N N
50 C14 H16 C H sing 1.09 N N
51 C14 H17 C H sing 1.09 N N
52 C29 H18 C H sing 1.08 N N
53 C30 H19 C H sing 1.08 N N



IE7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IE7 5se7 Open in New Window Bound ligand 4 1