Chemical Components in the PDB

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7EJ : Summary

Code

7EJ

One-letter code

X

Molecule name

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 2.0.6 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]-5-phenyl-pyrrole-2-carboxamide

Formula

C30 H44 N4 O4

Formal charge

0

Molecular weight

524.695 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)C2)=O)ccc3c4ccccc4)COC
SMILES CACTVS 3.385 COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.6 CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4
Canonical SMILES CACTVS 3.385 COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4

IUPAC InChI

InChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1

IUPAC InChI key

URICGOHQZDVMJG-FTJBHMTQSA-N
7EJ

wwPDB Information

Atom count

82 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-14

Last modified at

2017-10-13

Status

Released

Obsoleted

Not Assigned



7EJ : Atoms of Molecule

Total Number of Atoms: 82
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -2.339 -3.294 -0.486
2 C5 C C2 N N N 0 -2.592 -1.919 0.137
3 C6 C C3 N N N 0 -2.904 -0.908 -0.968
4 C8 C C4 N Y N 0 -2.058 1.336 -0.165
5 C10 C C5 N Y N 0 -3.984 2.228 0.539
6 C13 C C6 N Y N 0 -5.661 -1.072 -0.133
7 C15 C C7 N Y N 0 -8.05 -0.907 -0.117
8 C17 C C8 N Y N 0 -6.731 1.084 0.063
9 C21 C C9 N N N 0 -0.289 3.522 -0.081
10 C22 C C10 N N N 0 -0.298 3.654 1.443
11 C24 C C11 N N N 0 1.126 3.491 1.977
12 C1 C C12 N N N 0 -1.263 -6.557 0.96
13 O2 O O1 N N N 0 -1.673 -5.56 0.022
14 C3 C C13 N N N 0 -1.908 -4.277 0.604
15 N7 N N1 N Y N 0 -3.066 0.424 -0.38
16 C9 C C14 N Y N 0 -2.616 2.461 0.41
17 C11 C C15 N Y N 0 -4.242 0.967 0.047
18 C12 C C16 N Y N 0 -5.568 0.315 -0.009
19 C14 C C17 N Y N 0 -6.901 -1.674 -0.189
20 C16 C C18 N Y N 0 -7.964 0.468 0.011
21 C18 C C19 N N N 0 -0.64 1.144 -0.483
22 O19 O O2 N N N 0 -0.226 0.038 -0.775
23 N20 N N2 N N N 0 0.205 2.194 -0.454
24 C23 C C20 N N N 0 -0.835 5.032 1.832
25 C25 C C21 S N N 0 1.618 2.007 -0.794
26 C27 C C22 N N N 0 1.741 1.618 -2.269
27 N28 N N3 N N N 0 3.155 1.41 -2.606
28 C29 C C23 N N N 0 3.732 0.312 -1.819
29 C30 C C24 R N N 0 3.668 0.661 -0.33
30 C32 C C25 N N N 0 2.209 0.892 0.073
31 C33 C C26 N N N 0 4.24 -0.475 0.478
32 O34 O O3 N N N 0 3.503 -1.312 0.953
33 N35 N N4 N N N 0 5.571 -0.56 0.672
34 C36 C C27 N N N 0 6.475 0.5 0.199
35 C37 C C28 N N N 0 7.606 -0.152 -0.606
36 O38 O O4 N N N 0 8.2 -1.191 0.175
37 C39 C C29 N N N 0 7.309 -2.26 0.502
38 C40 C C30 N N N 0 6.163 -1.713 1.368
39 H1 H H1 N N N 0 -3.254 -3.653 -0.958
40 H2 H H2 N N N 0 -1.552 -3.214 -1.236
41 H3 H H3 N N N 0 -3.437 -1.981 0.822
42 H4 H H4 N N N 0 -1.704 -1.599 0.682
43 H5 H H5 N N N 0 -2.084 -0.89 -1.686
44 H6 H H6 N N N 0 -3.824 -1.196 -1.475
45 H7 H H7 N N N 0 -4.711 2.913 0.951
46 H8 H H8 N N N 0 -4.765 -1.673 -0.189
47 H9 H H9 N N N 0 -9.019 -1.383 -0.162
48 H10 H H10 N N N 0 -6.665 2.157 0.159
49 H11 H H11 N N N 0 -1.301 3.653 -0.463
50 H12 H H12 N N N 0 0.363 4.285 -0.508
51 H13 H H13 N N N 0 -0.937 2.881 1.871
52 H14 H H14 N N N 0 1.749 4.305 1.607
53 H15 H H15 N N N 0 1.11 3.513 3.067
54 H16 H H16 N N N 0 1.535 2.539 1.64
55 H17 H H17 N N N 0 -0.334 -6.246 1.439
56 H18 H H18 N N N 0 -2.037 -6.684 1.717
57 H19 H H19 N N N 0 -1.104 -7.502 0.44
58 H20 H H20 N N N 0 -0.993 -3.918 1.075
59 H21 H H21 N N N 0 -2.696 -4.357 1.353
60 H22 H H22 N N N 0 -2.089 3.357 0.702
61 H23 H H23 N N N 0 -6.976 -2.747 -0.29
62 H24 H H24 N N N 0 -8.865 1.062 0.067
63 H25 H H25 N N N 0 -1.879 5.114 1.531
64 H26 H H26 N N N 0 -0.757 5.161 2.912
65 H27 H H27 N N N 0 -0.251 5.804 1.332
66 H28 H H28 N N N 0 2.161 2.934 -0.615
67 H29 H H29 N N N 0 1.185 0.698 -2.45
68 H30 H H30 N N N 0 1.334 2.417 -2.89
69 H31 H H31 N N N 0 3.271 1.246 -3.594
70 H33 H H33 N N N 0 3.167 -0.602 -2.002
71 H34 H H34 N N N 0 4.771 0.162 -2.113
72 H35 H H35 N N N 0 4.245 1.567 -0.144
73 H36 H H36 N N N 0 2.163 1.183 1.122
74 H37 H H37 N N N 0 1.641 -0.026 -0.076
75 H38 H H38 N N N 0 5.926 1.195 -0.437
76 H39 H H39 N N N 0 6.893 1.035 1.052
77 H40 H H40 N N N 0 7.202 -0.573 -1.526
78 H41 H H41 N N N 0 8.359 0.598 -0.848
79 H42 H H42 N N N 0 6.904 -2.689 -0.414
80 H43 H H43 N N N 0 7.849 -3.028 1.056
81 H44 H H44 N N N 0 6.549 -1.398 2.338
82 H45 H H45 N N N 0 5.406 -2.485 1.508



7EJ : Chemical Bonds

Total Number of Bonds: 85
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C15 C C doub 1.38 N Y
2 C16 C17 C C sing 1.38 N Y
3 C15 C14 C C sing 1.38 N Y
4 C17 C12 C C doub 1.4 N Y
5 C14 C13 C C doub 1.38 N Y
6 C12 C13 C C sing 1.4 N Y
7 C12 C11 C C sing 1.48 N N
8 C10 C11 C C doub 1.38 N Y
9 C10 C9 C C sing 1.39 N Y
10 C11 N7 C N sing 1.36 N Y
11 C9 C8 C C doub 1.38 N Y
12 N7 C6 N C sing 1.46 N N
13 N7 C8 N C sing 1.38 N Y
14 C6 C5 C C sing 1.53 N N
15 C8 C18 C C sing 1.47 N N
16 O19 C18 O C doub 1.22 N N
17 C18 N20 C N sing 1.35 N N
18 C4 C5 C C sing 1.53 N N
19 C4 C3 C C sing 1.53 N N
20 N20 C25 N C sing 1.47 N N
21 N20 C21 N C sing 1.47 N N
22 O2 C3 O C sing 1.43 N N
23 O2 C1 O C sing 1.43 N N
24 C32 C25 C C sing 1.53 N N
25 C32 C30 C C sing 1.53 N N
26 C25 C27 C C sing 1.53 N N
27 C21 C22 C C sing 1.53 N N
28 C36 N35 C N sing 1.47 N N
29 C36 C37 C C sing 1.53 N N
30 C30 C33 C C sing 1.51 N N
31 C30 C29 C C sing 1.53 N N
32 N35 C33 N C sing 1.35 N N
33 N35 C40 N C sing 1.47 N N
34 C33 O34 C O doub 1.21 N N
35 C23 C22 C C sing 1.53 N N
36 C40 C39 C C sing 1.54 N N
37 C22 C24 C C sing 1.53 N N
38 C27 N28 C N sing 1.47 N N
39 C37 O38 C O sing 1.43 N N
40 O38 C39 O C sing 1.43 N N
41 N28 C29 N C sing 1.47 N N
42 C4 H1 C H sing 1.09 N N
43 C4 H2 C H sing 1.09 N N
44 C5 H3 C H sing 1.09 N N
45 C5 H4 C H sing 1.09 N N
46 C6 H5 C H sing 1.09 N N
47 C6 H6 C H sing 1.09 N N
48 C10 H7 C H sing 1.08 N N
49 C13 H8 C H sing 1.08 N N
50 C15 H9 C H sing 1.08 N N
51 C17 H10 C H sing 1.08 N N
52 C21 H11 C H sing 1.09 N N
53 C21 H12 C H sing 1.09 N N
54 C22 H13 C H sing 1.09 N N
55 C24 H14 C H sing 1.09 N N
56 C24 H15 C H sing 1.09 N N
57 C24 H16 C H sing 1.09 N N
58 C1 H17 C H sing 1.09 N N
59 C1 H18 C H sing 1.09 N N
60 C1 H19 C H sing 1.09 N N
61 C3 H20 C H sing 1.09 N N
62 C3 H21 C H sing 1.09 N N
63 C9 H22 C H sing 1.08 N N
64 C14 H23 C H sing 1.08 N N
65 C16 H24 C H sing 1.08 N N
66 C23 H25 C H sing 1.09 N N
67 C23 H26 C H sing 1.09 N N
68 C23 H27 C H sing 1.09 N N
69 C25 H28 C H sing 1.09 N N
70 C27 H29 C H sing 1.09 N N
71 C27 H30 C H sing 1.09 N N
72 N28 H31 N H sing 1.01 N N
73 C29 H33 C H sing 1.09 N N
74 C29 H34 C H sing 1.09 N N
75 C30 H35 C H sing 1.09 N N
76 C32 H36 C H sing 1.09 N N
77 C32 H37 C H sing 1.09 N N
78 C36 H38 C H sing 1.09 N N
79 C36 H39 C H sing 1.09 N N
80 C37 H40 C H sing 1.09 N N
81 C37 H41 C H sing 1.09 N N
82 C39 H42 C H sing 1.09 N N
83 C39 H43 C H sing 1.09 N N
84 C40 H44 C H sing 1.09 N N
85 C40 H45 C H sing 1.09 N N



7EJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7EJ 5tmk Open in New Window Bound ligand 2 1