Chemical Components in the PDB

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IBY : Summary

Code

IBY

One-letter code

X

Molecule name

2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline
OpenEye OEToolkits 2.0.7 2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]quinoline

Formula

C21 H19 N3

Formal charge

0

Molecular weight

313.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(nc1CCc1ccc2ccccc2n1)c1ccccc1
SMILES CACTVS 3.385 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4
Canonical SMILES CACTVS 3.385 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4

IUPAC InChI

InChI=1S/C21H19N3/c1-24-15-20(16-7-3-2-4-8-16)23-21(24)14-13-18-12-11-17-9-5-6-10-19(17)22-18/h2-12,15H,13-14H2,1H3

IUPAC InChI key

IQXLHLPDOHCJMU-UHFFFAOYSA-N
IBY

wwPDB Information

Atom count

43 (24 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



IBY : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C1 N Y N 0 4.688 -0.183 -0.126
2 C13 C C2 N Y N 0 6.101 -2.071 -0.577
3 C15 C C3 N Y N 0 7.065 0.001 0.152
4 C16 C C4 N Y N 0 5.81 0.572 0.211
5 C17 C C5 N Y N 0 3.336 0.426 -0.071
6 C18 C C6 N Y N 0 3.047 1.702 0.295
7 C20 C C7 N Y N 0 1.191 0.654 -0.213
8 C22 C C8 N N N 0 -0.266 0.354 -0.452
9 C23 C C9 N N N 0 0.919 3.048 0.5
10 C24 C C10 N N N 0 -0.895 -0.181 0.836
11 C1 C C11 N Y N 0 -6.576 1.011 -0.827
12 C2 C C12 N Y N 0 -7.123 -0.243 -0.564
13 C3 C C13 N Y N 0 -6.352 -1.254 -0.076
14 C4 C C14 N Y N 0 -5.257 1.262 -0.605
15 C5 C C15 N Y N 0 -4.428 0.245 -0.102
16 C6 C C16 N Y N 0 -4.987 -1.03 0.165
17 C7 C C17 N Y N 0 -4.155 -2.047 0.669
18 C8 C C18 N Y N 0 -2.837 -1.757 0.88
19 C9 C C19 N Y N 0 -2.352 -0.482 0.596
20 N10 N N1 N Y N 0 -3.129 0.463 0.127
21 C12 C C20 N Y N 0 4.841 -1.511 -0.521
22 C14 C C21 N Y N 0 7.211 -1.317 -0.241
23 N19 N N2 N Y N 0 1.69 1.839 0.203
24 N21 N N3 N Y N 0 2.175 -0.185 -0.38
25 H1 H H1 N N N 0 6.221 -3.1 -0.882
26 H2 H H2 N N N 0 7.936 0.586 0.412
27 H3 H H3 N N N 0 5.697 1.601 0.517
28 H4 H H4 N N N 0 3.752 2.462 0.599
29 H5 H H5 N N N 0 -0.78 1.265 -0.756
30 H6 H H6 N N N 0 -0.358 -0.395 -1.239
31 H7 H H7 N N N 0 0.823 3.65 -0.404
32 H8 H H8 N N N 0 -0.073 2.768 0.856
33 H9 H H9 N N N 0 1.431 3.626 1.269
34 H10 H H10 N N N 0 -0.381 -1.093 1.14
35 H11 H H11 N N N 0 -0.803 0.567 1.623
36 H12 H H12 N N N 0 -7.208 1.794 -1.218
37 H13 H H13 N N N 0 -8.173 -0.416 -0.749
38 H14 H H14 N N N 0 -6.787 -2.221 0.125
39 H15 H H15 N N N 0 -4.849 2.24 -0.815
40 H16 H H16 N N N 0 -4.548 -3.03 0.884
41 H17 H H17 N N N 0 -2.172 -2.515 1.267
42 H18 H H18 N N N 0 3.975 -2.1 -0.783
43 H19 H H19 N N N 0 8.195 -1.759 -0.285



IBY : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C1 C4 C C sing 1.36 N Y
3 C2 C3 C C sing 1.36 N Y
4 C3 C6 C C doub 1.4 N Y
5 C4 C5 C C doub 1.41 N Y
6 C5 C6 C C sing 1.42 N Y
7 C5 N10 C N sing 1.34 N Y
8 C6 C7 C C sing 1.41 N Y
9 C7 C8 C C doub 1.37 N Y
10 C8 C9 C C sing 1.39 N Y
11 C9 N10 C N doub 1.31 N Y
12 C9 C24 C C sing 1.51 N N
13 C11 C12 C C doub 1.39 N Y
14 C11 C16 C C sing 1.39 N Y
15 C11 C17 C C sing 1.48 N N
16 C12 C13 C C sing 1.38 N Y
17 C13 C14 C C doub 1.38 N Y
18 C14 C15 C C sing 1.38 N Y
19 C15 C16 C C doub 1.38 N Y
20 C17 C18 C C doub 1.36 N Y
21 C17 N21 C N sing 1.35 N Y
22 C18 N19 C N sing 1.37 N Y
23 N19 C20 N C sing 1.35 N Y
24 N19 C23 N C sing 1.46 N N
25 C20 N21 C N doub 1.3 N Y
26 C20 C22 C C sing 1.51 N N
27 C22 C24 C C sing 1.53 N N
28 C13 H1 C H sing 1.08 N N
29 C15 H2 C H sing 1.08 N N
30 C16 H3 C H sing 1.08 N N
31 C18 H4 C H sing 1.08 N N
32 C22 H5 C H sing 1.09 N N
33 C22 H6 C H sing 1.09 N N
34 C23 H7 C H sing 1.09 N N
35 C23 H8 C H sing 1.09 N N
36 C23 H9 C H sing 1.09 N N
37 C24 H10 C H sing 1.09 N N
38 C24 H11 C H sing 1.09 N N
39 C1 H12 C H sing 1.08 N N
40 C2 H13 C H sing 1.08 N N
41 C3 H14 C H sing 1.08 N N
42 C4 H15 C H sing 1.08 N N
43 C7 H16 C H sing 1.08 N N
44 C8 H17 C H sing 1.08 N N
45 C12 H18 C H sing 1.08 N N
46 C14 H19 C H sing 1.08 N N



IBY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IBY 5se2 Open in New Window Bound ligand 4 1