|
6PD : Summary
Code
|
6PD
|
One-letter code
|
X
|
Molecule name
|
[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone
|
Systematic names
|
|
Formula
|
C41 H60 N6 O3
|
Formal charge
|
0
|
Molecular weight
|
684.953 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6)OCN7CCCC7 |
Canonical SMILES
|
CACTVS |
3.385 |
O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@@H](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6)OCN7CCCC7 |
|
IUPAC InChI | InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2 |
IUPAC InChI key | LPCWQWNRCGWRFC-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
110 (50 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2016-05-18
|
Last modified at
|
2017-05-19
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
6PD : Atoms of Molecule
Total Number of Atoms: 110
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C13 |
C |
C1 |
N |
N |
N |
0 |
6.192 |
1.141 |
-0.37 |
2 |
C15 |
C |
C2 |
N |
N |
N |
0 |
5.52 |
2.73 |
1.437 |
3 |
C17 |
C |
C3 |
N |
N |
N |
0 |
8.598 |
0.688 |
-0.87 |
4 |
C20 |
C |
C4 |
N |
N |
N |
0 |
10.791 |
-1.312 |
-3.082 |
5 |
C21 |
C |
C5 |
N |
N |
N |
0 |
11.794 |
-0.762 |
-2.047 |
6 |
C22 |
C |
C6 |
N |
N |
N |
0 |
10.96 |
0.159 |
-1.131 |
7 |
C26 |
C |
C7 |
N |
Y |
N |
0 |
-2.18 |
3.136 |
0.87 |
8 |
C28 |
C |
C8 |
N |
Y |
N |
0 |
-4.071 |
4.129 |
-0.219 |
9 |
O01 |
O |
O1 |
N |
N |
N |
0 |
-2.834 |
0.258 |
2.446 |
10 |
C02 |
C |
C9 |
N |
N |
N |
0 |
-1.92 |
-0.106 |
1.731 |
11 |
C03 |
C |
C10 |
N |
Y |
N |
0 |
-0.584 |
0.507 |
1.872 |
12 |
C04 |
C |
C11 |
N |
Y |
N |
0 |
-0.067 |
1.311 |
0.845 |
13 |
C05 |
C |
C12 |
N |
Y |
N |
0 |
1.19 |
1.885 |
0.984 |
14 |
C06 |
C |
C13 |
N |
Y |
N |
0 |
1.931 |
1.66 |
2.14 |
15 |
C07 |
C |
C14 |
N |
Y |
N |
0 |
1.413 |
0.859 |
3.161 |
16 |
C08 |
C |
C15 |
N |
Y |
N |
0 |
0.166 |
0.292 |
3.032 |
17 |
C09 |
C |
C16 |
N |
N |
N |
0 |
3.272 |
2.271 |
2.289 |
18 |
N10 |
N |
N1 |
N |
N |
N |
0 |
4.154 |
2.214 |
1.272 |
19 |
C11 |
C |
C17 |
N |
N |
N |
0 |
3.769 |
1.637 |
-0.023 |
20 |
C12 |
C |
C18 |
N |
N |
N |
0 |
4.781 |
0.55 |
-0.399 |
21 |
C14 |
C |
C19 |
N |
N |
N |
0 |
6.513 |
1.631 |
1.044 |
22 |
C16 |
C |
C20 |
N |
N |
N |
0 |
7.203 |
0.067 |
-0.778 |
23 |
N18 |
N |
N2 |
N |
N |
N |
0 |
9.568 |
-0.343 |
-1.263 |
24 |
C19 |
C |
C21 |
N |
N |
N |
0 |
9.436 |
-0.677 |
-2.704 |
25 |
O23 |
O |
O2 |
N |
N |
N |
0 |
3.576 |
2.823 |
3.328 |
26 |
N24 |
N |
N3 |
N |
N |
N |
0 |
-0.811 |
1.532 |
-0.308 |
27 |
C25 |
C |
C22 |
N |
Y |
N |
0 |
-1.906 |
2.403 |
-0.277 |
28 |
C27 |
C |
C23 |
N |
Y |
N |
0 |
-3.261 |
3.994 |
0.899 |
29 |
C29 |
C |
C24 |
N |
Y |
N |
0 |
-3.801 |
3.394 |
-1.364 |
30 |
C30 |
C |
C25 |
N |
Y |
N |
0 |
-2.72 |
2.535 |
-1.395 |
31 |
O31 |
O |
O3 |
N |
N |
N |
0 |
-5.135 |
4.974 |
-0.19 |
32 |
C32 |
C |
C26 |
N |
N |
N |
0 |
-5.926 |
5.064 |
-1.377 |
33 |
N33 |
N |
N4 |
N |
N |
N |
0 |
-6.846 |
3.92 |
-1.44 |
34 |
C34 |
C |
C27 |
N |
N |
N |
0 |
-8.112 |
4.216 |
-0.722 |
35 |
C35 |
C |
C28 |
N |
N |
N |
0 |
-9.106 |
3.188 |
-1.32 |
36 |
C36 |
C |
C29 |
N |
N |
N |
0 |
-8.689 |
3.129 |
-2.807 |
37 |
C37 |
C |
C30 |
N |
N |
N |
0 |
-7.233 |
3.628 |
-2.837 |
38 |
N38 |
N |
N5 |
N |
N |
N |
0 |
-2.125 |
-1.068 |
0.811 |
39 |
C39 |
C |
C31 |
N |
N |
N |
0 |
-1.061 |
-1.444 |
-0.13 |
40 |
C40 |
C |
C32 |
N |
N |
N |
0 |
-0.843 |
-2.959 |
-0.047 |
41 |
C41 |
C |
C33 |
N |
N |
N |
0 |
-2.175 |
-3.675 |
-0.285 |
42 |
C42 |
C |
C34 |
N |
N |
N |
0 |
-3.174 |
-3.271 |
0.801 |
43 |
C43 |
C |
C35 |
N |
N |
N |
0 |
-3.417 |
-1.765 |
0.732 |
44 |
C44 |
C |
C36 |
N |
N |
N |
0 |
-1.954 |
-5.188 |
-0.238 |
45 |
C45 |
C |
C37 |
N |
N |
N |
0 |
-3.257 |
-5.905 |
-0.598 |
46 |
N46 |
N |
N6 |
N |
N |
N |
0 |
-3.046 |
-7.358 |
-0.553 |
47 |
C50 |
C |
C41 |
N |
N |
N |
0 |
-4.204 |
-8.08 |
-1.123 |
48 |
C47 |
C |
C38 |
N |
N |
N |
0 |
-2.921 |
-7.834 |
0.848 |
49 |
C48 |
C |
C39 |
N |
N |
N |
0 |
-3.236 |
-9.347 |
0.738 |
50 |
C49 |
C |
C40 |
N |
N |
N |
0 |
-4.355 |
-9.391 |
-0.328 |
51 |
H1 |
H |
H1 |
N |
N |
N |
0 |
6.25 |
1.978 |
-1.066 |
52 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.663 |
3.598 |
0.793 |
53 |
H3 |
H |
H3 |
N |
N |
N |
0 |
5.681 |
3.013 |
2.477 |
54 |
H4 |
H |
H4 |
N |
N |
N |
0 |
8.593 |
1.485 |
-1.614 |
55 |
H5 |
H |
H5 |
N |
N |
N |
0 |
8.877 |
1.1 |
0.1 |
56 |
H6 |
H |
H6 |
N |
N |
N |
0 |
11.083 |
-1.012 |
-4.088 |
57 |
H7 |
H |
H7 |
N |
N |
N |
0 |
10.734 |
-2.399 |
-3.013 |
58 |
H8 |
H |
H8 |
N |
N |
N |
0 |
12.228 |
-1.579 |
-1.469 |
59 |
H9 |
H |
H9 |
N |
N |
N |
0 |
12.578 |
-0.192 |
-2.545 |
60 |
H10 |
H |
H10 |
N |
N |
N |
0 |
11.298 |
0.075 |
-0.098 |
61 |
H11 |
H |
H11 |
N |
N |
N |
0 |
11.028 |
1.193 |
-1.469 |
62 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.55 |
3.031 |
1.741 |
63 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.592 |
2.504 |
0.196 |
64 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.992 |
0.687 |
4.057 |
65 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.231 |
-0.326 |
3.823 |
66 |
H16 |
H |
H16 |
N |
N |
N |
0 |
2.774 |
1.199 |
0.054 |
67 |
H17 |
H |
H17 |
N |
N |
N |
0 |
3.769 |
2.416 |
-0.785 |
68 |
H18 |
H |
H18 |
N |
N |
N |
0 |
4.562 |
0.18 |
-1.401 |
69 |
H19 |
H |
H19 |
N |
N |
N |
0 |
4.715 |
-0.271 |
0.315 |
70 |
H20 |
H |
H20 |
N |
N |
N |
0 |
6.431 |
0.8 |
1.745 |
71 |
H21 |
H |
H21 |
N |
N |
N |
0 |
7.527 |
2.03 |
1.07 |
72 |
H22 |
H |
H22 |
N |
N |
N |
0 |
7.208 |
-0.729 |
-0.034 |
73 |
H23 |
H |
H23 |
N |
N |
N |
0 |
6.924 |
-0.344 |
-1.748 |
74 |
H25 |
H |
H25 |
N |
N |
N |
0 |
9.263 |
0.226 |
-3.289 |
75 |
H26 |
H |
H26 |
N |
N |
N |
0 |
8.626 |
-1.391 |
-2.856 |
76 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-0.571 |
1.083 |
-1.133 |
77 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-3.477 |
4.561 |
1.793 |
78 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-4.437 |
3.493 |
-2.232 |
79 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-2.508 |
1.965 |
-2.288 |
80 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-6.499 |
5.991 |
-1.363 |
81 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-5.273 |
5.054 |
-2.25 |
82 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-7.993 |
4.057 |
0.35 |
83 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-8.442 |
5.234 |
-0.927 |
84 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-8.985 |
2.214 |
-0.846 |
85 |
H37 |
H |
H37 |
N |
N |
N |
0 |
-10.132 |
3.542 |
-1.22 |
86 |
H38 |
H |
H38 |
N |
N |
N |
0 |
-8.746 |
2.105 |
-3.175 |
87 |
H39 |
H |
H39 |
N |
N |
N |
0 |
-9.325 |
3.782 |
-3.405 |
88 |
H40 |
H |
H40 |
N |
N |
N |
0 |
-7.163 |
4.534 |
-3.439 |
89 |
H41 |
H |
H41 |
N |
N |
N |
0 |
-6.584 |
2.855 |
-3.248 |
90 |
H42 |
H |
H42 |
N |
N |
N |
0 |
-1.356 |
-1.172 |
-1.143 |
91 |
H46 |
H |
H46 |
N |
N |
N |
0 |
-2.568 |
-3.396 |
-1.263 |
92 |
H43 |
H |
H43 |
N |
N |
N |
0 |
-0.139 |
-0.928 |
0.136 |
93 |
H44 |
H |
H44 |
N |
N |
N |
0 |
-0.125 |
-3.265 |
-0.808 |
94 |
H45 |
H |
H45 |
N |
N |
N |
0 |
-0.462 |
-3.218 |
0.94 |
95 |
H47 |
H |
H47 |
N |
N |
N |
0 |
-4.115 |
-3.8 |
0.644 |
96 |
H48 |
H |
H48 |
N |
N |
N |
0 |
-2.771 |
-3.528 |
1.78 |
97 |
H49 |
H |
H49 |
N |
N |
N |
0 |
-4.048 |
-1.459 |
1.566 |
98 |
H50 |
H |
H50 |
N |
N |
N |
0 |
-3.908 |
-1.519 |
-0.21 |
99 |
H51 |
H |
H51 |
N |
N |
N |
0 |
-1.178 |
-5.465 |
-0.951 |
100 |
H52 |
H |
H52 |
N |
N |
N |
0 |
-1.646 |
-5.48 |
0.766 |
101 |
H53 |
H |
H53 |
N |
N |
N |
0 |
-4.034 |
-5.628 |
0.115 |
102 |
H54 |
H |
H54 |
N |
N |
N |
0 |
-3.566 |
-5.614 |
-1.602 |
103 |
H56 |
H |
H56 |
N |
N |
N |
0 |
-1.908 |
-7.678 |
1.219 |
104 |
H57 |
H |
H57 |
N |
N |
N |
0 |
-3.648 |
-7.336 |
1.49 |
105 |
H58 |
H |
H58 |
N |
N |
N |
0 |
-2.36 |
-9.9 |
0.4 |
106 |
H59 |
H |
H59 |
N |
N |
N |
0 |
-3.596 |
-9.737 |
1.69 |
107 |
H60 |
H |
H60 |
N |
N |
N |
0 |
-4.218 |
-10.249 |
-0.986 |
108 |
H61 |
H |
H61 |
N |
N |
N |
0 |
-5.333 |
-9.432 |
0.151 |
109 |
H62 |
H |
H62 |
N |
N |
N |
0 |
-5.106 |
-7.477 |
-1.018 |
110 |
H63 |
H |
H63 |
N |
N |
N |
0 |
-4.023 |
-8.302 |
-2.174 |
6PD : Chemical Bonds
Total Number of Bonds: 116
6PD : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
6PD |
5jsj |
Bound ligand
|
2 |
1 |
|