Chemical Components in the PDB

pdbe.org/chem
spacer

1EV : Summary

Code

1EV

One-letter code

X

Molecule name

3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
OpenEye OEToolkits 1.7.6 3,5-bis[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]benzenecarbonitrile

Formula

C23 H25 N5

Formal charge

0

Molecular weight

371.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C

IUPAC InChI

InChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28)

IUPAC InChI key

IXUSJKAERUMZME-UHFFFAOYSA-N
1EV

wwPDB Information

Atom count

53 (28 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



1EV : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N10 N N10 N N N 0 0.0080 5.883 -0.012
2 C10 C C10 N N N 0 0.0060 4.747 -0.0060
3 C11 C C11 N Y N 0 0.0030 3.315 0.0020
4 C16 C C16 N Y N 0 -1.173 2.615 -0.274
5 C12 C C12 N Y N 0 1.177 2.613 0.278
6 C13 C C13 N Y N 0 1.168 1.233 0.278
7 C09 C C09 N N N 0 2.437 0.473 0.571
8 C08 C C08 N N N 0 3.192 0.221 -0.735
9 C06 C C06 N Y N 0 4.46 -0.539 -0.443
10 N01 N N01 N Y N 0 5.321 -0.058 0.434
11 C02 C C02 N Y N 0 6.447 -0.692 0.722
12 N02 N N02 N N N 0 7.325 -0.148 1.653
13 C03 C C03 N Y N 0 6.76 -1.897 0.101
14 C04 C C04 N Y N 0 5.877 -2.426 -0.823
15 C05 C C05 N Y N 0 4.705 -1.733 -1.092
16 C07 C C07 N N N 0 6.178 -3.73 -1.517
17 C14 C C14 N Y N 0 -0.0010 0.546 0.0040
18 C15 C C15 N Y N 0 -1.169 1.236 -0.265
19 C29 C C29 N N N 0 -2.438 0.478 -0.562
20 C28 C C28 N N N 0 -3.194 0.218 0.743
21 C26 C C26 N Y N 0 -4.462 -0.539 0.446
22 N21 N N21 N Y N 0 -5.32 -0.055 -0.432
23 C22 C C22 N Y N 0 -6.446 -0.687 -0.724
24 N22 N N22 N N N 0 -7.321 -0.14 -1.656
25 C23 C C23 N Y N 0 -6.762 -1.893 -0.107
26 C24 C C24 N Y N 0 -5.882 -2.425 0.818
27 C27 C C27 N N N 0 -6.187 -3.73 1.509
28 C25 C C25 N Y N 0 -4.709 -1.734 1.092
29 H1 H H1 N N N 0 -2.085 3.152 -0.493
30 H2 H H2 N N N 0 2.091 3.148 0.492
31 H3 H H3 N N N 0 3.063 1.057 1.245
32 H4 H H4 N N N 0 2.189 -0.48 1.038
33 H5 H H5 N N N 0 2.566 -0.363 -1.41
34 H6 H H6 N N N 0 3.44 1.174 -1.203
35 H7 H H7 N N N 0 7.111 0.692 2.088
36 H8 H H8 N N N 0 8.151 -0.609 1.867
37 H9 H H9 N N N 0 7.679 -2.412 0.338
38 H10 H H10 N N N 0 3.995 -2.119 -1.809
39 H11 H H11 N N N 0 5.771 -4.555 -0.933
40 H12 H H12 N N N 0 5.724 -3.727 -2.508
41 H13 H H13 N N N 0 7.258 -3.85 -1.612
42 H14 H H14 N N N 0 -0.0020 -0.534 0.0050
43 H15 H H15 N N N 0 -3.064 1.066 -1.233
44 H16 H H16 N N N 0 -2.191 -0.472 -1.035
45 H17 H H17 N N N 0 -2.568 -0.37 1.414
46 H18 H H18 N N N 0 -3.44 1.169 1.215
47 H19 H H19 N N N 0 -7.105 0.701 -2.089
48 H20 H H20 N N N 0 -8.147 -0.599 -1.873
49 H21 H H21 N N N 0 -7.681 -2.406 -0.347
50 H22 H H22 N N N 0 -5.779 -4.554 0.924
51 H23 H H23 N N N 0 -5.735 -3.73 2.501
52 H24 H H24 N N N 0 -7.266 -3.849 1.601
53 H25 H H25 N N N 0 -4.0 -2.125 1.806



1EV : Chemical Bonds

Total Number of Bonds: 55
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 C06 N01 C N sing 1.32 N Y
9 C06 C08 C C sing 1.51 N N
10 C09 C08 C C sing 1.53 N N
11 C09 C13 C C sing 1.51 N N
12 C13 C14 C C doub 1.38 N Y
13 C13 C12 C C sing 1.38 N Y
14 C14 C15 C C sing 1.38 N Y
15 C12 C11 C C doub 1.4 N Y
16 C15 C29 C C sing 1.51 N N
17 C15 C16 C C doub 1.38 N Y
18 C29 C28 C C sing 1.53 N N
19 C11 C16 C C sing 1.4 N Y
20 C11 C10 C C sing 1.43 N N
21 C10 N10 C N trip 1.14 N N
22 C28 C26 C C sing 1.51 N N
23 N21 C26 N C doub 1.32 N Y
24 N21 C22 N C sing 1.32 N Y
25 C26 C25 C C sing 1.38 N Y
26 N22 C22 N C sing 1.39 N N
27 C22 C23 C C doub 1.39 N Y
28 C25 C24 C C doub 1.39 N Y
29 C23 C24 C C sing 1.38 N Y
30 C24 C27 C C sing 1.51 N N
31 C16 H1 C H sing 1.08 N N
32 C12 H2 C H sing 1.08 N N
33 C09 H3 C H sing 1.09 N N
34 C09 H4 C H sing 1.09 N N
35 C08 H5 C H sing 1.09 N N
36 C08 H6 C H sing 1.09 N N
37 N02 H7 N H sing 0.97 N N
38 N02 H8 N H sing 0.97 N N
39 C03 H9 C H sing 1.08 N N
40 C05 H10 C H sing 1.08 N N
41 C07 H11 C H sing 1.09 N N
42 C07 H12 C H sing 1.09 N N
43 C07 H13 C H sing 1.09 N N
44 C14 H14 C H sing 1.08 N N
45 C29 H15 C H sing 1.09 N N
46 C29 H16 C H sing 1.09 N N
47 C28 H17 C H sing 1.09 N N
48 C28 H18 C H sing 1.09 N N
49 N22 H19 N H sing 0.97 N N
50 N22 H20 N H sing 0.97 N N
51 C23 H21 C H sing 1.08 N N
52 C27 H22 C H sing 1.09 N N
53 C27 H23 C H sing 1.09 N N
54 C27 H24 C H sing 1.09 N N
55 C25 H25 C H sing 1.08 N N



1EV : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
1EV 4imw Open in New Window Bound ligand 2 1
1EV 4imx Open in New Window Bound ligand 2 1
1EV 4ug7 Open in New Window Bound ligand 1 1