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



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 1.5074542 N N
2 C04 C03 C C doub 1.3822753 N Y
3 C04 C05 C C sing 1.3893325 N Y
4 C03 C02 C C sing 1.3913543 N Y
5 C05 C06 C C doub 1.380656 N Y
6 C02 N02 C N sing 1.3904682 N N
7 C02 N01 C N doub 1.3240016 N Y
8 C09 C11 C C sing 1.50692 N N
9 C09 C08 C C sing 1.5294918 N N
10 C06 N01 C N sing 1.3190958 N Y
11 C06 C08 C C sing 1.5073543 N N
12 C11 C12 C C doub 1.3823957 N Y
13 C11 C16 C C sing 1.3820832 N Y
14 C12 C13 C C sing 1.3823954 N Y
15 C16 C15 C C doub 1.3822247 N Y
16 C13 C14 C C doub 1.3818578 N Y
17 C15 C14 C C sing 1.3826905 N Y
18 C15 C29 C C sing 1.507065 N N
19 C14 C17 C C sing 1.5068766 N N
20 C29 C28 C C sing 1.5303532 N N
21 C28 C26 C C sing 1.5067269 N N
22 N20 C19 N C sing 1.468778 N N
23 C18 C17 C C sing 1.5297611 N N
24 C18 C19 C C sing 1.5305914 N N
25 N21 C26 N C doub 1.3187289 N Y
26 N21 C22 N C sing 1.3246211 N Y
27 C26 C25 C C sing 1.3807285 N Y
28 N22 C22 N C sing 1.3903543 N N
29 C22 C23 C C doub 1.3907448 N Y
30 C25 C24 C C doub 1.3880392 N Y
31 C23 C24 C C sing 1.3842976 N Y
32 C24 C27 C C sing 1.5065616 N N
33 N22 H1 N H sing 0.9698108 N N
34 N22 H2 N H sing 0.96915275 N N
35 C23 H3 C H sing 1.078949 N N
36 C27 H4 C H sing 1.0897715 N N
37 C27 H5 C H sing 1.0898234 N N
38 C27 H6 C H sing 1.0901862 N N
39 C25 H7 C H sing 1.0805471 N N
40 C28 H8 C H sing 1.0901977 N N
41 C28 H9 C H sing 1.0902101 N N
42 C29 H10 C H sing 1.0903032 N N
43 C29 H11 C H sing 1.0896022 N N
44 C17 H12 C H sing 1.0900578 N N
45 C17 H13 C H sing 1.0900316 N N
46 C18 H14 C H sing 1.0900578 N N
47 C18 H15 C H sing 1.0900316 N N
48 C19 H16 C H sing 1.0900578 N N
49 C19 H17 C H sing 1.0900316 N N
50 N20 H18 N H sing 1.0080982 N N
51 N20 H19 N H sing 1.0095112 N N
52 C13 H21 C H sing 1.0799954 N N
53 C12 H22 C H sing 1.080075 N N
54 C16 H23 C H sing 1.0802902 N N
55 C09 H24 C H sing 1.0900009 N N
56 C09 H25 C H sing 1.0897 N N
57 C08 H26 C H sing 1.0900009 N N
58 C08 H27 C H sing 1.0906246 N N
59 C05 H28 C H sing 1.0798246 N N
60 N02 H29 N H sing 0.9692492 N N
61 N02 H30 N H sing 0.96992475 N N
62 C03 H31 C H sing 1.0800384 N N
63 C07 H32 C H sing 1.0899651 N N
64 C07 H33 C H sing 1.0897931 N N
65 C07 H34 C H sing 1.0903949 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