Chemical Components in the PDB

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1EW : Summary

Code

1EW

One-letter code

X

Molecule name

6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)

Systematic names

ProgramVersionName
ACDLabs 12.01 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
OpenEye OEToolkits 1.7.6 6-[2-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-4-(3-azanylpropyl)phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C25 H33 N5

Formal charge

0

Molecular weight

403.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)cc(cc1CCc2cc(c(cc2)CCCN)CCc3nc(N)cc(c3)C)C
SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2ccc(c(c2)CCc3cc(cc(n3)N)C)CCCN
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2ccc(c(c2)CCc3cc(cc(n3)N)C)CCCN

IUPAC InChI

InChI=1S/C25H33N5/c1-17-12-22(29-24(27)14-17)9-6-19-5-7-20(4-3-11-26)21(16-19)8-10-23-13-18(2)15-25(28)30-23/h5,7,12-16H,3-4,6,8-11,26H2,1-2H3,(H2,27,29)(H2,28,30)

IUPAC InChI key

KSYDDSWEHNSQGZ-UHFFFAOYSA-N
1EW

wwPDB Information

Atom count

63 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-08

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



1EW : 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 C02 C C02 N Y N 0 -6.264 2.039 -0.049
2 C03 C C03 N Y N 0 -7.445 1.344 0.192
3 C04 C C04 N Y N 0 -7.381 0.0020 0.517
4 C05 C C05 N Y N 0 -6.134 -0.608 0.573
5 C06 C C06 N Y N 0 -5.003 0.141 0.316
6 C07 C C07 N N N 0 -8.637 -0.787 0.786
7 C08 C C08 N N N 0 -3.647 -0.514 0.382
8 C09 C C09 N N N 0 -2.907 -0.286 -0.937
9 C11 C C11 N Y N 0 -1.551 -0.94 -0.871
10 C12 C C12 N Y N 0 -1.396 -2.252 -1.278
11 C13 C C13 N Y N 0 -0.152 -2.852 -1.219
12 C14 C C14 N Y N 0 0.937 -2.141 -0.752
13 C15 C C15 N Y N 0 0.782 -0.829 -0.344
14 C16 C C16 N Y N 0 -0.463 -0.231 -0.398
15 C17 C C17 N N N 0 2.293 -2.795 -0.687
16 C18 C C18 N N N 0 2.521 -3.358 0.717
17 C19 C C19 N N N 0 3.898 -4.023 0.783
18 C22 C C22 N Y N 0 4.747 2.99 0.867
19 C23 C C23 N Y N 0 6.046 2.743 0.436
20 C24 C C24 N Y N 0 6.266 1.749 -0.502
21 C25 C C25 N Y N 0 5.175 1.035 -0.978
22 C26 C C26 N Y N 0 3.912 1.334 -0.507
23 C27 C C27 N N N 0 7.658 1.449 -0.994
24 C28 C C28 N N N 0 2.725 0.558 -1.016
25 C29 C C29 N N N 0 1.969 -0.053 0.166
26 H1 H H1 N N N 0 5.251 4.503 2.162
27 H10 H H10 N N N 0 2.633 -0.722 0.714
28 H11 H H11 N N N 0 1.627 0.742 0.828
29 H12 H H12 N N N 0 2.341 -3.604 -1.416
30 H13 H H13 N N N 0 3.063 -2.057 -0.912
31 H14 H H14 N N N 0 2.473 -2.549 1.446
32 H15 H H15 N N N 0 1.751 -4.096 0.942
33 H16 H H16 N N N 0 3.946 -4.832 0.054
34 H17 H H17 N N N 0 4.668 -3.285 0.558
35 H18 H H18 N N N 0 3.379 -5.202 2.388
36 H19 H H19 N N N 0 5.02 -5.008 2.2
37 H2 H H2 N N N 0 3.607 4.164 2.109
38 H21 H H21 N N N 0 -0.031 -3.877 -1.537
39 H22 H H22 N N N 0 -2.247 -2.808 -1.643
40 H23 H H23 N N N 0 -0.584 0.794 -0.079
41 H24 H H24 N N N 0 -2.786 0.784 -1.106
42 H25 H H25 N N N 0 -3.48 -0.72 -1.756
43 H26 H H26 N N N 0 -3.768 -1.584 0.551
44 H27 H H27 N N N 0 -3.073 -0.079 1.201
45 H28 H H28 N N N 0 -6.05 -1.657 0.815
46 H29 H H29 N N N 0 -5.492 3.88 -0.536
47 H3 H H3 N N N 0 6.871 3.318 0.827
48 H30 H H30 N N N 0 -7.167 3.847 -0.418
49 H31 H H31 N N N 0 -8.398 1.849 0.135
50 H32 H H32 N N N 0 -8.999 -1.221 -0.146
51 H33 H H33 N N N 0 -8.42 -1.583 1.498
52 H34 H H34 N N N 0 -9.399 -0.126 1.2
53 H4 H H4 N N N 0 8.113 0.69 -0.358
54 H5 H H5 N N N 0 7.609 1.082 -2.019
55 H6 H H6 N N N 0 8.259 2.358 -0.962
56 H7 H H7 N N N 0 5.312 0.253 -1.711
57 H8 H H8 N N N 0 2.062 1.227 -1.565
58 H9 H H9 N N N 0 3.067 -0.237 -1.679
59 N01 N N01 N Y N 0 -5.094 1.423 0.019
60 N02 N N02 N N N 0 -6.312 3.392 -0.366
61 N20 N N20 N N N 0 4.116 -4.564 2.131
62 N21 N N21 N Y N 0 3.733 2.283 0.391
63 N22 N N22 N N N 0 4.511 3.985 1.809



1EW : 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 C07 C04 C C sing 1.51 N N
2 C04 C03 C C doub 1.38 N Y
3 C04 C05 C C sing 1.39 N Y
4 C03 C02 C C sing 1.39 N Y
5 C05 C06 C C doub 1.38 N Y
6 C02 N02 C N sing 1.39 N N
7 C02 N01 C N doub 1.32 N Y
8 C09 C11 C C sing 1.51 N N
9 C09 C08 C C sing 1.53 N N
10 C06 N01 C N sing 1.32 N Y
11 C06 C08 C C sing 1.51 N N
12 C11 C12 C C doub 1.38 N Y
13 C11 C16 C C sing 1.38 N Y
14 C12 C13 C C sing 1.38 N Y
15 C16 C15 C C doub 1.38 N Y
16 C13 C14 C C doub 1.38 N Y
17 C15 C14 C C sing 1.38 N Y
18 C15 C29 C C sing 1.51 N N
19 C14 C17 C C sing 1.51 N N
20 C29 C28 C C sing 1.53 N N
21 C28 C26 C C sing 1.51 N N
22 N20 C19 N C sing 1.47 N N
23 C18 C17 C C sing 1.53 N N
24 C18 C19 C C sing 1.53 N N
25 N21 C26 N C doub 1.32 N Y
26 N21 C22 N C sing 1.32 N Y
27 C26 C25 C C sing 1.38 N Y
28 N22 C22 N C sing 1.39 N N
29 C22 C23 C C doub 1.39 N Y
30 C25 C24 C C doub 1.39 N Y
31 C23 C24 C C sing 1.38 N Y
32 C24 C27 C C sing 1.51 N N
33 N22 H1 N H sing 0.97 N N
34 N22 H2 N H sing 0.97 N N
35 C23 H3 C H sing 1.08 N N
36 C27 H4 C H sing 1.09 N N
37 C27 H5 C H sing 1.09 N N
38 C27 H6 C H sing 1.09 N N
39 C25 H7 C H sing 1.08 N N
40 C28 H8 C H sing 1.09 N N
41 C28 H9 C H sing 1.09 N N
42 C29 H10 C H sing 1.09 N N
43 C29 H11 C H sing 1.09 N N
44 C17 H12 C H sing 1.09 N N
45 C17 H13 C H sing 1.09 N N
46 C18 H14 C H sing 1.09 N N
47 C18 H15 C H sing 1.09 N N
48 C19 H16 C H sing 1.09 N N
49 C19 H17 C H sing 1.09 N N
50 N20 H18 N H sing 1.01 N N
51 N20 H19 N H sing 1.01 N N
52 C13 H21 C H sing 1.08 N N
53 C12 H22 C H sing 1.08 N N
54 C16 H23 C H sing 1.08 N N
55 C09 H24 C H sing 1.09 N N
56 C09 H25 C H sing 1.09 N N
57 C08 H26 C H sing 1.09 N N
58 C08 H27 C H sing 1.09 N N
59 C05 H28 C H sing 1.08 N N
60 N02 H29 N H sing 0.97 N N
61 N02 H30 N H sing 0.97 N N
62 C03 H31 C H sing 1.08 N N
63 C07 H32 C H sing 1.09 N N
64 C07 H33 C H sing 1.09 N N
65 C07 H34 C H sing 1.09 N N



1EW : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
1EW 4imt Open in New Window Bound ligand 2 1
1EW 4ug9 Open in New Window Bound ligand 1 1