Chemical Components in the PDB

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IGE : Summary

Code

IGE

One-letter code

X

Molecule name

2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.7 2-[2-(4-methyl-2-phenyl-1~{H}-imidazol-5-yl)ethyl]isoindole-1,3-dione

Formula

C20 H17 N3 O2

Formal charge

0

Molecular weight

331.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc([NH]c1CCN1C(=O)c2ccccc2C1=O)c1ccccc1
SMILES CACTVS 3.385 Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4ccccc4C3=O
Canonical SMILES CACTVS 3.385 Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4ccccc4C3=O

IUPAC InChI

InChI=1S/C20H17N3O2/c1-13-17(22-18(21-13)14-7-3-2-4-8-14)11-12-23-19(24)15-9-5-6-10-16(15)20(23)25/h2-10H,11-12H2,1H3,(H,21,22)

IUPAC InChI key

BIDCGVLZDMVKQX-UHFFFAOYSA-N
IGE

wwPDB Information

Atom count

42 (25 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



IGE : Atoms of Molecule

Total Number of Atoms: 42
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 1.854 -1.848 -0.207
2 C11 C C2 N N N 0 -0.916 -0.267 0.657
3 O14 O O1 N N N 0 -3.064 -2.182 0.38
4 C15 C C3 N Y N 0 4.772 0.248 -0.046
5 C16 C C4 N Y N 0 -5.872 -0.83 -0.114
6 C17 C C5 N Y N 0 -5.395 1.917 -0.143
7 C18 C C6 N N N 0 1.144 -3.176 -0.146
8 C19 C C7 N Y N 0 5.891 -0.544 0.213
9 C20 C C8 N Y N 0 4.921 1.627 -0.199
10 C21 C C9 N Y N 0 -6.914 0.062 -0.31
11 C22 C C10 N Y N 0 -6.678 1.424 -0.325
12 C23 C C11 N Y N 0 7.137 0.041 0.316
13 C24 C C12 N Y N 0 6.172 2.199 -0.094
14 C25 C C13 N Y N 0 7.278 1.408 0.163
15 N1 N N1 N N N 0 -2.341 -0.022 0.421
16 C2 C C14 N N N 0 -3.27 -0.988 0.306
17 C3 C C15 N N N 0 -2.893 1.198 0.291
18 N4 N N2 N Y N 0 2.267 0.288 -0.413
19 C5 C C16 N Y N 0 3.434 -0.372 -0.163
20 N6 N N3 N Y N 0 3.167 -1.654 -0.045
21 C7 C C17 N Y N 0 1.273 -0.653 -0.441
22 C8 C C18 N Y N 0 -4.344 1.037 0.065
23 C9 C C19 N Y N 0 -4.585 -0.352 0.075
24 C12 C C20 N N N 0 -0.193 -0.401 -0.684
25 O13 O O2 N N N 0 -2.297 2.255 0.35
26 H1 H H1 N N N 0 -0.492 0.567 1.217
27 H2 H H2 N N N 0 -0.795 -1.187 1.229
28 H3 H H3 N N N 0 -6.062 -1.893 -0.103
29 H4 H H4 N N N 0 -5.216 2.982 -0.155
30 H5 H H5 N N N 0 0.829 -3.372 0.879
31 H6 H H6 N N N 0 0.27 -3.151 -0.796
32 H7 H H7 N N N 0 1.82 -3.964 -0.476
33 H8 H H8 N N N 0 5.783 -1.611 0.333
34 H9 H H9 N N N 0 4.058 2.245 -0.4
35 H10 H H10 N N N 0 -7.918 -0.309 -0.453
36 H11 H H11 N N N 0 -7.498 2.109 -0.478
37 H12 H H12 N N N 0 8.004 -0.571 0.516
38 H13 H H13 N N N 0 6.288 3.266 -0.213
39 H14 H H14 N N N 0 8.255 1.861 0.244
40 H15 H H15 N N N 0 2.161 1.243 -0.545
41 H17 H H17 N N N 0 -0.617 -1.235 -1.244
42 H18 H H18 N N N 0 -0.313 0.519 -1.256



IGE : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.35 N N
2 N1 C3 N C sing 1.35 N N
3 N1 C11 N C sing 1.47 N N
4 C2 C9 C C sing 1.48 N N
5 C2 O14 C O doub 1.21 N N
6 C3 C8 C C sing 1.48 N N
7 C3 O13 C O doub 1.21 N N
8 N4 C5 N C sing 1.36 N Y
9 N4 C7 N C sing 1.37 N Y
10 C5 N6 C N doub 1.31 N Y
11 C5 C15 C C sing 1.48 N N
12 N6 C10 N C sing 1.34 N Y
13 C7 C10 C C doub 1.35 N Y
14 C7 C12 C C sing 1.51 N N
15 C8 C9 C C doub 1.41 N Y
16 C8 C17 C C sing 1.39 N Y
17 C9 C16 C C sing 1.39 N Y
18 C10 C18 C C sing 1.51 N N
19 C11 C12 C C sing 1.53 N N
20 C15 C19 C C doub 1.4 N Y
21 C15 C20 C C sing 1.4 N Y
22 C16 C21 C C doub 1.39 N Y
23 C17 C22 C C doub 1.39 N Y
24 C19 C23 C C sing 1.38 N Y
25 C20 C24 C C doub 1.38 N Y
26 C21 C22 C C sing 1.38 N Y
27 C23 C25 C C doub 1.38 N Y
28 C24 C25 C C sing 1.38 N Y
29 C11 H1 C H sing 1.09 N N
30 C11 H2 C H sing 1.09 N N
31 C16 H3 C H sing 1.08 N N
32 C17 H4 C H sing 1.08 N N
33 C18 H5 C H sing 1.09 N N
34 C18 H6 C H sing 1.09 N N
35 C18 H7 C H sing 1.09 N N
36 C19 H8 C H sing 1.08 N N
37 C20 H9 C H sing 1.08 N N
38 C21 H10 C H sing 1.08 N N
39 C22 H11 C H sing 1.08 N N
40 C23 H12 C H sing 1.08 N N
41 C24 H13 C H sing 1.08 N N
42 C25 H14 C H sing 1.08 N N
43 N4 H15 N H sing 0.97 N N
44 C12 H17 C H sing 1.09 N N
45 C12 H18 C H sing 1.09 N N



IGE : Used in PDB Entries

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