Chemical Components in the PDB

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FEX : Summary

Code

FEX

One-letter code

X

Molecule name

METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE

Synonyms

FEXARAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)biphenyl-4-yl]methyl}amino]phenyl}propanoate
OpenEye OEToolkits 1.5.0 methyl 3-[3-[cyclohexylcarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]propanoate

Formula

C32 H38 N2 O3

Formal charge

0

Molecular weight

498.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(c1cccc(c1)CCC(=O)OC)Cc3ccc(c2ccc(N(C)C)cc2)cc3)C4CCCCC4
SMILES CACTVS 3.341 COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4
Canonical SMILES CACTVS 3.341 COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4

IUPAC InChI

InChI=1S/C32H38N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-13,15-20,22,28H,4-6,9-10,14,21,23H2,1-3H3

IUPAC InChI key

GXGGBYHHVMOCJL-UHFFFAOYSA-N
FEX

wwPDB Information

Atom count

75 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



FEX : Atoms of Molecule

Total Number of Atoms: 75
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C26 C C26 N N N 0 5.025 -1.81 7.777
2 O2 O O2 N N N 0 4.606 -1.273 6.518
3 C25 C C25 N N N 0 3.366 -0.699 6.507
4 O3 O O3 N N N 0 2.608 -0.611 7.462
5 C24 C C24 N N N 0 3.079 -0.184 5.115
6 C23 C C23 N N N 0 1.689 0.452 5.005
7 C21 C C21 N Y N 0 1.396 0.955 3.632
8 C20 C C20 N Y N 0 1.726 2.265 3.285
9 C19 C C19 N Y N 0 1.452 2.737 2.001
10 C18 C C18 N Y N 0 0.847 1.898 1.065
11 C17 C C17 N Y N 0 0.54 0.621 1.448
12 C22 C C22 N Y N 0 0.792 0.116 2.695
13 N2 N N2 N N N 0 -0.087 -0.251 0.475
14 C15 C C15 N N N 0 0.271 -1.676 0.54
15 C12 C C12 N Y N 0 1.755 -1.887 0.445
16 C13 C C13 N Y N 0 2.488 -1.195 -0.511
17 C14 C C14 N Y N 0 3.866 -1.391 -0.599
18 C9 C C9 N Y N 0 4.501 -2.278 0.271
19 C10 C C10 N Y N 0 3.758 -2.969 1.227
20 C11 C C11 N Y N 0 2.38 -2.773 1.315
21 C6 C C6 N Y N 0 5.931 -2.482 0.179
22 C7 C C7 N Y N 0 6.577 -2.346 -1.049
23 C8 C C8 N Y N 0 7.955 -2.543 -1.138
24 C1 C C1 N Y N 0 8.687 -2.876 0.001
25 C4 C C4 N Y N 0 8.041 -3.012 1.23
26 C5 C C5 N Y N 0 6.663 -2.814 1.319
27 N1 N N1 N N N 0 10.08 -3.075 -0.089
28 C2 C C2 N N N 0 10.86 -2.361 -1.081
29 C3 C C3 N N N 0 10.752 -3.984 0.817
30 C16 C C16 N N N 0 -0.922 0.262 -0.538
31 O1 O O1 N N N 0 -1.267 1.44 -0.661
32 C27 C C27 N Y N 0 -1.392 -0.718 -1.572
33 C28 C C28 N Y N 0 -2.714 -1.349 -1.129
34 C29 C C29 N Y N 0 -3.278 -2.284 -2.196
35 C30 C C30 N Y N 0 -3.417 -1.582 -3.544
36 C31 C C31 N Y N 0 -2.098 -0.957 -3.989
37 C32 C C32 N Y N 0 -1.531 -0.019 -2.927
38 H261 H 1H26 N N N 0 6.071 -2.12 7.712
39 H262 H 2H26 N N N 0 4.396 -2.666 8.036
40 H263 H 3H26 N N N 0 4.922 -1.04 8.544
41 H241 H 1H24 N N N 0 3.847 0.556 4.86
42 H242 H 2H24 N N N 0 3.158 -1.025 4.416
43 H231 H 1H23 N N N 0 1.605 1.272 5.735
44 H232 H 2H23 N N N 0 0.928 -0.282 5.31
45 H20 H H20 N N N 0 2.198 2.925 4.008
46 H19 H H19 N N N 0 1.708 3.757 1.731
47 H18 H H18 N N N 0 0.638 2.277 0.067
48 H22 H H22 N N N 0 0.535 -0.905 2.968
49 H151 H 1H15 N N N 0 -0.245 -2.191 -0.277
50 H152 H 2H15 N N N 0 -0.124 -2.078 1.479
51 H13 H H13 N N N 0 2.002 -0.502 -1.193
52 H14 H H14 N N N 0 4.432 -0.844 -1.349
53 H10 H H10 N N N 0 4.238 -3.665 1.912
54 H11 H H11 N N N 0 1.808 -3.314 2.065
55 H7 H H7 N N N 0 6.02 -2.087 -1.947
56 H8 H H8 N N N 0 8.448 -2.435 -2.101
57 H4 H H4 N N N 0 8.602 -3.271 2.125
58 H5 H H5 N N N 0 6.173 -2.925 2.284
59 H21 H 1H2 N N N 0 11.889 -2.24 -0.733
60 H22A H 2H2 N N N 0 10.431 -1.371 -1.259
61 H23 H 3H2 N N N 0 10.869 -2.914 -2.024
62 H33 H 3H3 N N N 0 11.684 -3.54 1.176
63 H28 H H28 N N N 0 -3.449 -0.564 -0.909
64 HC1 H HC1 N N N 0 -0.624 -1.497 -1.643
65 H31A H 1H3 N N N 0 10.983 -4.922 0.305
66 H32A H 2H3 N N N 0 10.113 -4.202 1.677
67 H29 H H29 N N N 0 -4.254 -2.664 -1.875
68 H30 H H30 N N N 0 -4.184 -0.802 -3.471
69 H31 H H31 N N N 0 -1.371 -1.751 -4.2
70 H32 H H32 N N N 0 -0.556 0.36 -3.255
71 HC2 H HC2 N N N 0 -2.185 0.858 -2.83
72 HC3 H HC3 N N N 0 -2.249 -0.406 -4.925
73 HC4 H HC4 N N N 0 -3.759 -2.298 -4.299
74 HC5 H HC5 N N N 0 -2.617 -3.153 -2.304
75 HC6 H HC6 N N N 0 -2.569 -1.905 -0.195



FEX : Chemical Bonds

Total Number of Bonds: 78
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C26 O2 C O sing 1.43 N N
2 C26 H261 C H sing 1.09 N N
3 C26 H262 C H sing 1.09 N N
4 C26 H263 C H sing 1.09 N N
5 O2 C25 O C sing 1.37 N N
6 C25 O3 C O doub 1.22 N N
7 C25 C24 C C sing 1.51 N N
8 C24 C23 C C sing 1.53 N N
9 C24 H241 C H sing 1.1 N N
10 C24 H242 C H sing 1.1 N N
11 C23 C21 C C sing 1.49 N N
12 C23 H231 C H sing 1.1 N N
13 C23 H232 C H sing 1.1 N N
14 C21 C20 C C doub 1.39 N Y
15 C21 C22 C C sing 1.4 N Y
16 C20 C19 C C sing 1.4 N Y
17 C20 H20 C H sing 1.09 N N
18 C19 C18 C C doub 1.4 N Y
19 C19 H19 C H sing 1.09 N N
20 C18 C17 C C sing 1.37 N Y
21 C18 H18 C H sing 1.09 N N
22 C17 C22 C C doub 1.37 N Y
23 C17 N2 C N sing 1.45 N N
24 C22 H22 C H sing 1.09 N N
25 N2 C15 N C sing 1.47 N N
26 N2 C16 N C sing 1.41 N N
27 C15 C12 C C sing 1.5 N N
28 C15 H151 C H sing 1.09 N N
29 C15 H152 C H sing 1.1 N N
30 C12 C13 C C doub 1.39 N Y
31 C12 C11 C C sing 1.39 N Y
32 C13 C14 C C sing 1.39 N Y
33 C13 H13 C H sing 1.09 N N
34 C14 C9 C C doub 1.4 N Y
35 C14 H14 C H sing 1.09 N N
36 C9 C10 C C sing 1.39 N Y
37 C9 C6 C C sing 1.45 N Y
38 C10 C11 C C doub 1.39 N Y
39 C10 H10 C H sing 1.09 N N
40 C11 H11 C H sing 1.09 N N
41 C6 C7 C C doub 1.39 N Y
42 C6 C5 C C sing 1.39 N Y
43 C7 C8 C C sing 1.39 N Y
44 C7 H7 C H sing 1.09 N N
45 C8 C1 C C doub 1.39 N Y
46 C8 H8 C H sing 1.09 N N
47 C1 C4 C C sing 1.4 N Y
48 C1 N1 C N sing 1.41 N N
49 C4 C5 C C doub 1.39 N Y
50 C4 H4 C H sing 1.09 N N
51 C5 H5 C H sing 1.09 N N
52 N1 C2 N C sing 1.45 N N
53 N1 C3 N C sing 1.45 N N
54 C2 H21 C H sing 1.09 N N
55 C2 H22A C H sing 1.09 N N
56 C2 H23 C H sing 1.09 N N
57 C3 H31A C H sing 1.09 N N
58 C3 H32A C H sing 1.09 N N
59 C3 H33 C H sing 1.09 N N
60 C16 O1 C O doub 1.23 N N
61 C16 C27 C C sing 1.5 N N
62 C27 C28 C C sing 1.53 N Y
63 C27 C32 C C sing 1.53 N Y
64 C28 C29 C C sing 1.53 N Y
65 C28 H28 C H sing 1.1 N N
66 C29 C30 C C sing 1.53 N Y
67 C29 H29 C H sing 1.1 N N
68 C30 C31 C C sing 1.53 N Y
69 C30 H30 C H sing 1.1 N N
70 C31 C32 C C sing 1.53 N Y
71 C31 H31 C H sing 1.1 N N
72 C32 H32 C H sing 1.1 N N
73 HC1 C27 H C sing 1.1 N N
74 HC2 C32 H C sing 1.1 N N
75 HC3 C31 H C sing 1.1 N N
76 HC4 C30 H C sing 1.1 N N
77 HC5 C29 H C sing 1.1 N N
78 HC6 C28 H C sing 1.1 N N



FEX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FEX 1osh Open in New Window Bound ligand 1 1