Chemical Components in the PDB

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0EN : Summary

Code

0EN

One-letter code

X

Molecule name

N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

Formula

C26 H31 N3 O3

Formal charge

0

Molecular weight

433.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c3occc3
SMILES CACTVS 3.370 CC(C)(C)NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3
Canonical SMILES CACTVS 3.370 CC(C)(C)NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3

IUPAC InChI

InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1

IUPAC InChI key

JXGIYKRRPGCLFV-JOCHJYFZSA-N
0EN

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-27

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned



0EN : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -0.124 -3.153 0.198
2 C1 C C1 N N N 0 -0.777 -2.208 -0.205
3 C4 C C4 N Y N 0 -2.198 -2.381 -0.523
4 C5 C C5 N Y N 0 -2.936 -3.509 -0.309
5 C6 C C6 N Y N 0 -4.236 -3.232 -0.76
6 C7 C C7 N Y N 0 -4.234 -1.963 -1.223
7 O3 O O3 N Y N 0 -3.006 -1.451 -1.074
8 N1 N N1 N N N 0 -0.196 -1.001 -0.352
9 C8 C C8 N Y N 0 1.174 -0.851 -0.116
10 C9 C C9 N Y N 0 2.04 -0.602 -1.173
11 C10 C C10 N Y N 0 3.393 -0.454 -0.935
12 C11 C C11 N Y N 0 3.885 -0.554 0.353
13 C14 C C14 N N N 0 5.361 -0.392 0.608
14 C15 C C15 N N N 0 5.809 0.997 0.147
15 C16 C C16 N N N 0 5.64 -0.546 2.105
16 C17 C C17 N N N 0 6.134 -1.46 -0.168
17 C12 C C12 N Y N 0 3.026 -0.802 1.408
18 C13 C C13 N Y N 0 1.672 -0.946 1.178
19 C2 C C2 R N N 0 -0.999 0.154 -0.761
20 C3 C C3 N N N 0 -1.979 0.496 0.332
21 N2 N N2 N N N 0 -2.828 1.531 0.176
22 C23 C C23 N N N 0 -3.78 1.864 1.238
23 C24 C C24 N N N 0 -3.017 2.201 2.521
24 C25 C C25 N N N 0 -4.619 3.07 0.812
25 C26 C C26 N N N 0 -4.7 0.667 1.491
26 O2 O O2 N N N 0 -2.004 -0.16 1.351
27 C18 C C18 N Y N 0 -0.093 1.333 -1.01
28 C19 C C19 N Y N 0 -0.138 2.009 -2.22
29 C20 C C20 N Y N 0 0.714 3.087 -2.405
30 C21 C C21 N Y N 0 1.572 3.45 -1.385
31 N3 N N3 N Y N 0 1.587 2.784 -0.247
32 C22 C C22 N Y N 0 0.787 1.758 -0.034
33 H1 H H1 N N N 0 -2.588 -4.436 0.123
34 H2 H H2 N N N 0 -5.08 -3.907 -0.74
35 H3 H H3 N N N 0 -5.085 -1.445 -1.642
36 H4 H H4 N N N 0 1.656 -0.524 -2.179
37 H5 H H5 N N N 0 4.067 -0.261 -1.757
38 H6 H H6 N N N 0 5.259 1.758 0.7
39 H7 H H7 N N N 0 6.877 1.114 0.331
40 H8 H H8 N N N 0 5.61 1.107 -0.919
41 H9 H H9 N N N 0 5.321 -1.535 2.433
42 H10 H H10 N N N 0 6.708 -0.429 2.289
43 H11 H H11 N N N 0 5.09 0.215 2.657
44 H12 H H12 N N N 0 5.935 -1.35 -1.234
45 H13 H H13 N N N 0 7.202 -1.343 0.017
46 H14 H H14 N N N 0 5.815 -2.45 0.161
47 H15 H H15 N N N 0 3.414 -0.879 2.413
48 H16 H H16 N N N 0 1.0 -1.135 2.003
49 H17 H H17 N N N 0 -1.543 -0.086 -1.674
50 H18 H H18 N N N 0 -2.808 2.057 -0.639
51 H19 H H19 N N N 0 -2.362 3.053 2.34
52 H20 H H20 N N N 0 -3.726 2.448 3.311
53 H21 H H21 N N N 0 -2.42 1.342 2.825
54 H22 H H22 N N N 0 -5.163 2.83 -0.102
55 H23 H H23 N N N 0 -5.328 3.317 1.602
56 H24 H H24 N N N 0 -3.964 3.923 0.631
57 H25 H H25 N N N 0 -4.102 -0.192 1.795
58 H26 H H26 N N N 0 -5.409 0.914 2.282
59 H27 H H27 N N N 0 -5.243 0.427 0.578
60 H28 H H28 N N N 0 -0.819 1.702 -3.0
61 H29 H H29 N N N 0 0.706 3.636 -3.335
62 H30 H H30 N N N 0 2.238 4.289 -1.521
63 H31 H H31 N N N 0 0.824 1.24 0.913



0EN : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C doub 1.22 N N
2 C20 C19 C C doub 1.39 N Y
3 C20 C21 C C sing 1.38 N Y
4 C19 C18 C C sing 1.39 N Y
5 O3 C7 O C sing 1.34 N Y
6 O3 C4 O C sing 1.35 N Y
7 C1 C4 C C sing 1.47 N N
8 C1 N1 C N sing 1.35 N N
9 C7 C6 C C doub 1.35 N Y
10 C21 N3 C N doub 1.32 N Y
11 C18 C2 C C sing 1.51 N N
12 C18 C22 C C doub 1.38 N Y
13 C4 C5 C C doub 1.36 N Y
14 C2 N1 C N sing 1.46 N N
15 C2 C3 C C sing 1.51 N N
16 N1 C8 N C sing 1.4 N N
17 N2 C3 N C sing 1.35 N N
18 N2 C23 N C sing 1.46 N N
19 C6 C5 C C sing 1.4 N Y
20 C26 C23 C C sing 1.53 N N
21 N3 C22 N C sing 1.32 N Y
22 C25 C23 C C sing 1.53 N N
23 C3 O2 C O doub 1.21 N N
24 C23 C24 C C sing 1.53 N N
25 C13 C8 C C doub 1.39 N Y
26 C13 C12 C C sing 1.38 N Y
27 C8 C9 C C sing 1.39 N Y
28 C12 C11 C C doub 1.38 N Y
29 C9 C10 C C doub 1.38 N Y
30 C11 C10 C C sing 1.38 N Y
31 C11 C14 C C sing 1.51 N N
32 C17 C14 C C sing 1.53 N N
33 C14 C15 C C sing 1.53 N N
34 C14 C16 C C sing 1.53 N N
35 C5 H1 C H sing 1.08 N N
36 C6 H2 C H sing 1.08 N N
37 C7 H3 C H sing 1.08 N N
38 C9 H4 C H sing 1.08 N N
39 C10 H5 C H sing 1.08 N N
40 C15 H6 C H sing 1.09 N N
41 C15 H7 C H sing 1.09 N N
42 C15 H8 C H sing 1.09 N N
43 C16 H9 C H sing 1.09 N N
44 C16 H10 C H sing 1.09 N N
45 C16 H11 C H sing 1.09 N N
46 C17 H12 C H sing 1.09 N N
47 C17 H13 C H sing 1.09 N N
48 C17 H14 C H sing 1.09 N N
49 C12 H15 C H sing 1.08 N N
50 C13 H16 C H sing 1.08 N N
51 C2 H17 C H sing 1.09 N N
52 N2 H18 N H sing 0.97 N N
53 C24 H19 C H sing 1.09 N N
54 C24 H20 C H sing 1.09 N N
55 C24 H21 C H sing 1.09 N N
56 C25 H22 C H sing 1.09 N N
57 C25 H23 C H sing 1.09 N N
58 C25 H24 C H sing 1.09 N N
59 C26 H25 C H sing 1.09 N N
60 C26 H26 C H sing 1.09 N N
61 C26 H27 C H sing 1.09 N N
62 C19 H28 C H sing 1.08 N N
63 C20 H29 C H sing 1.08 N N
64 C21 H30 C H sing 1.08 N N
65 C22 H31 C H sing 1.08 N N



0EN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0EN 3v3m Open in New Window Bound ligand 1 1