Chemical Components in the PDB

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BYV : Summary

Code

BYV

One-letter code

X

Molecule name

3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile
OpenEye OEToolkits 2.0.6 3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzenecarbonitrile

Formula

C19 H24 N4

Formal charge

0

Molecular weight

308.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C
SMILES CACTVS 3.385 CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC
Canonical SMILES CACTVS 3.385 CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC

IUPAC InChI

InChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23)

IUPAC InChI key

ZTTVVSIEPMOZBM-UHFFFAOYSA-N
BYV

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-05

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned



BYV : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N17 N N1 N N N 0 2.258 -5.179 -0.636
2 C17 C C1 N N N 0 2.05 -4.078 -0.446
3 C13 C C2 N Y N 0 1.789 -2.69 -0.207
4 C14 C C3 N Y N 0 2.792 -1.866 0.306
5 C15 C C4 N Y N 0 2.534 -0.53 0.534
6 C18 C C5 N N N 0 3.615 0.361 1.089
7 C19 C C6 N N N 0 4.412 0.975 -0.065
8 C20 C C7 N N N 0 5.51 1.879 0.498
9 N21 N N2 N N N 0 6.274 2.468 -0.609
10 C22 C C8 N N N 0 7.34 3.345 -0.105
11 C12 C C9 N Y N 0 0.532 -2.154 -0.493
12 C11 C C10 N Y N 0 0.287 -0.817 -0.261
13 C16 C C11 N Y N 0 1.284 -0.007 0.254
14 C09 C C12 N N N 0 -1.069 -0.236 -0.568
15 C08 C C13 N N N 0 -1.966 -0.352 0.667
16 C06 C C14 N Y N 0 -3.322 0.228 0.359
17 N01 N N3 N Y N 0 -3.414 1.465 -0.091
18 C02 C C15 N Y N 0 -4.584 2.016 -0.375
19 N02 N N4 N N N 0 -4.635 3.322 -0.848
20 C03 C C16 N Y N 0 -5.764 1.298 -0.204
21 C04 C C17 N Y N 0 -5.699 -0.001 0.267
22 C05 C C18 N Y N 0 -4.451 -0.543 0.547
23 C07 C C19 N N N 0 -6.953 -0.812 0.466
24 H1 H H1 N N N 0 3.768 -2.273 0.525
25 H2 H H2 N N N 0 3.162 1.156 1.681
26 H3 H H3 N N N 0 4.282 -0.227 1.719
27 H4 H H4 N N N 0 4.864 0.179 -0.657
28 H5 H H5 N N N 0 3.744 1.562 -0.695
29 H6 H H6 N N N 0 5.057 2.674 1.09
30 H7 H H7 N N N 0 6.177 1.291 1.129
31 H8 H H8 N N N 0 6.651 1.751 -1.21
32 H10 H H10 N N N 0 6.9 4.15 0.483
33 H11 H H11 N N N 0 8.02 2.767 0.521
34 H12 H H12 N N N 0 7.89 3.768 -0.946
35 H13 H H13 N N N 0 -0.247 -2.785 -0.895
36 H14 H H14 N N N 0 1.087 1.04 0.434
37 H15 H H15 N N N 0 -0.962 0.814 -0.841
38 H16 H H16 N N N 0 -1.52 -0.783 -1.396
39 H17 H H17 N N N 0 -2.073 -1.402 0.94
40 H18 H H18 N N N 0 -1.515 0.195 1.495
41 H19 H H19 N N N 0 -3.815 3.826 -0.969
42 H20 H H20 N N N 0 -5.49 3.729 -1.056
43 H21 H H21 N N N 0 -6.718 1.749 -0.435
44 H22 H H22 N N N 0 -4.366 -1.554 0.916
45 H23 H H23 N N N 0 -7.185 -1.354 -0.451
46 H24 H H24 N N N 0 -6.802 -1.522 1.279
47 H25 H H25 N N N 0 -7.781 -0.147 0.714



BYV : Chemical Bonds

Total Number of Bonds: 48
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 C09 C11 C C sing 1.51 N N
7 C09 C08 C C sing 1.53 N N
8 C02 N02 C N sing 1.39 N N
9 C02 N01 C N doub 1.32 N Y
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 1.4 N Y
15 C16 C15 C C doub 1.38 N Y
16 C13 C17 C C sing 1.43 N N
17 C13 C14 C C doub 1.4 N Y
18 N17 C17 N C trip 1.14 N N
19 C15 C14 C C sing 1.38 N Y
20 C15 C18 C C sing 1.51 N N
21 C18 C19 C C sing 1.53 N N
22 C19 C20 C C sing 1.53 N N
23 C20 N21 C N sing 1.47 N N
24 N21 C22 N C sing 1.47 N N
25 C14 H1 C H sing 1.08 N N
26 C18 H2 C H sing 1.09 N N
27 C18 H3 C H sing 1.09 N N
28 C19 H4 C H sing 1.09 N N
29 C19 H5 C H sing 1.09 N N
30 C20 H6 C H sing 1.09 N N
31 C20 H7 C H sing 1.09 N N
32 N21 H8 N H sing 1.01 N N
33 C22 H10 C H sing 1.09 N N
34 C22 H11 C H sing 1.09 N N
35 C22 H12 C H sing 1.09 N N
36 C12 H13 C H sing 1.08 N N
37 C16 H14 C H sing 1.08 N N
38 C09 H15 C H sing 1.09 N N
39 C09 H16 C H sing 1.09 N N
40 C08 H17 C H sing 1.09 N N
41 C08 H18 C H sing 1.09 N N
42 N02 H19 N H sing 0.97 N N
43 N02 H20 N H sing 0.97 N N
44 C03 H21 C H sing 1.08 N N
45 C05 H22 C H sing 1.08 N N
46 C07 H23 C H sing 1.09 N N
47 C07 H24 C H sing 1.09 N N
48 C07 H25 C H sing 1.09 N N



BYV : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
BYV 6aus Open in New Window Bound ligand 2 1
BYV 6av0 Open in New Window Bound ligand 2 1