Chemical Components in the PDB

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E8B : Summary

Code

E8B

One-letter code

X

Molecule name

~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide

Formula

C18 H22 N2 O

Formal charge

0

Molecular weight

282.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN
Canonical SMILES CACTVS 3.385 CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN

IUPAC InChI

InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21)

IUPAC InChI key

ZTMBFIOZACRTLO-UHFFFAOYSA-N
E8B

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-27

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned



E8B : 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 N1 N N1 N N N 0 -6.743 -0.928 0.603
2 C4 C C1 N N N 0 -6.124 -0.541 -0.672
3 C7 C C2 N Y N 0 -4.872 0.253 -0.402
4 C8 C C3 N Y N 0 -3.66 -0.395 -0.275
5 C10 C C4 N Y N 0 -2.503 0.34 -0.025
6 C20 C C8 N Y N 0 1.176 -0.268 0.495
7 C13 C C5 N Y N 0 -3.793 2.364 -0.04
8 C15 C C6 N Y N 0 -4.938 1.63 -0.288
9 C17 C C7 N Y N 0 -1.197 -0.351 0.112
10 C21 C C9 N Y N 0 1.24 -1.65 0.368
11 C34 C C12 N N N 0 5.972 0.121 -0.117
12 O30 O O1 N N N 0 3.553 -0.889 -0.525
13 C29 C C10 N N N 0 3.517 0.059 0.231
14 C31 C C11 N N N 0 4.789 0.78 0.596
15 C40 C C13 N N N 0 5.823 0.304 -1.628
16 C36 C C14 N N N 0 7.275 0.773 0.35
17 N27 N N2 N N N 0 2.34 0.467 0.744
18 C18 C C15 N Y N 0 -0.042 0.384 0.367
19 C23 C C16 N Y N 0 0.092 -2.379 0.12
20 C25 C C17 N Y N 0 -1.124 -1.737 -0.009
21 C11 C C18 N Y N 0 -2.576 1.726 0.095
22 H1 H H1 N N N 0 -6.928 -0.118 1.175
23 H2 H H2 N N N 0 -7.585 -1.461 0.448
24 H4 H H4 N N N 0 -5.872 -1.436 -1.24
25 H5 H H5 N N N 0 -6.823 0.068 -1.246
26 H6 H H6 N N N 0 -3.609 -1.47 -0.369
27 H7 H H7 N N N 0 -3.85 3.439 0.048
28 H8 H H8 N N N 0 -5.888 2.133 -0.392
29 H9 H H9 N N N 0 2.189 -2.157 0.462
30 H10 H H10 N N N 0 4.716 1.824 0.29
31 H11 H H11 N N N 0 4.94 0.728 1.674
32 H12 H H12 N N N 0 5.992 -0.942 0.12
33 H13 H H13 N N N 0 5.802 1.368 -1.865
34 H14 H H14 N N N 0 6.665 -0.165 -2.136
35 H15 H H15 N N N 0 4.894 -0.16 -1.961
36 H16 H H16 N N N 0 7.382 0.642 1.426
37 H17 H H17 N N N 0 8.118 0.303 -0.158
38 H18 H H18 N N N 0 7.255 1.836 0.113
39 H19 H H19 N N N 0 2.3 1.27 1.287
40 H20 H H20 N N N 0 -0.094 1.458 0.465
41 H21 H H21 N N N 0 0.147 -3.453 0.021
42 H22 H H22 N N N 0 -2.019 -2.31 -0.203
43 H23 H H23 N N N 0 -1.683 2.3 0.289



E8B : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C40 C34 C C sing 1.53 N N
2 O30 C29 O C doub 1.21 N N
3 C34 C31 C C sing 1.53 N N
4 C34 C36 C C sing 1.53 N N
5 C31 C29 C C sing 1.51 N N
6 C13 C15 C C doub 1.38 N Y
7 C13 C11 C C sing 1.38 N Y
8 C29 N27 C N sing 1.35 N N
9 C15 C7 C C sing 1.38 N Y
10 C11 C10 C C doub 1.39 N Y
11 N1 C4 N C sing 1.47 N N
12 C7 C4 C C sing 1.51 N N
13 C7 C8 C C doub 1.38 N Y
14 N27 C20 N C sing 1.4 N N
15 C10 C8 C C sing 1.39 N Y
16 C10 C17 C C sing 1.48 N N
17 C18 C20 C C doub 1.39 N Y
18 C18 C17 C C sing 1.39 N Y
19 C20 C21 C C sing 1.39 N Y
20 C17 C25 C C doub 1.39 N Y
21 C21 C23 C C doub 1.38 N Y
22 C25 C23 C C sing 1.38 N Y
23 N1 H1 N H sing 1.01 N N
24 N1 H2 N H sing 1.01 N N
25 C4 H4 C H sing 1.09 N N
26 C4 H5 C H sing 1.09 N N
27 C8 H6 C H sing 1.08 N N
28 C13 H7 C H sing 1.08 N N
29 C15 H8 C H sing 1.08 N N
30 C21 H9 C H sing 1.08 N N
31 C31 H10 C H sing 1.09 N N
32 C31 H11 C H sing 1.09 N N
33 C34 H12 C H sing 1.09 N N
34 C40 H13 C H sing 1.09 N N
35 C40 H14 C H sing 1.09 N N
36 C40 H15 C H sing 1.09 N N
37 C36 H16 C H sing 1.09 N N
38 C36 H17 C H sing 1.09 N N
39 C36 H18 C H sing 1.09 N N
40 N27 H19 N H sing 0.97 N N
41 C18 H20 C H sing 1.08 N N
42 C23 H21 C H sing 1.08 N N
43 C25 H22 C H sing 1.08 N N
44 C11 H23 C H sing 1.08 N N



E8B : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E8B 6fuj Open in New Window Bound ligand 3 1