Chemical Components in the PDB

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KM7 : Summary

Code

KM7

One-letter code

X

Molecule name

6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.6 6-[2-[3-[3-(dimethylamino)prop-1-ynyl]-5-fluoranyl-phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C19 H22 F N3

Formal charge

0

Molecular weight

311.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cc(C)cc(CCc1cc(F)cc(c1)C#CCN(C)C)n2)N
SMILES CACTVS 3.385 CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C
Canonical SMILES CACTVS 3.385 CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C

IUPAC InChI

InChI=1S/C19H22FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,6-8H2,1-3H3,(H2,21,22)

IUPAC InChI key

YSCHBYRLJPUGBG-UHFFFAOYSA-N
KM7

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-03

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned



KM7 : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N Y N 0 -4.621 -1.877 0.71
2 C03 C C2 N Y N 0 -5.753 -1.416 0.045
3 C04 C C3 N Y N 0 -5.628 -0.366 -0.847
4 C05 C C4 N Y N 0 -4.37 0.189 -1.045
5 C06 C C5 N Y N 0 -3.29 -0.318 -0.351
6 C07 C C6 N N N 0 -6.829 0.162 -1.587
7 C08 C C7 N N N 0 -1.923 0.28 -0.562
8 C09 C C8 N N N 0 -1.343 0.714 0.786
9 C11 C C9 N Y N 0 0.023 1.313 0.575
10 C12 C C10 N Y N 0 0.154 2.67 0.343
11 C13 C C11 N Y N 0 1.407 3.228 0.149
12 C14 C C12 N Y N 0 2.534 2.43 0.186
13 C15 C C13 N Y N 0 2.407 1.06 0.42
14 C16 C C14 N Y N 0 1.142 0.507 0.62
15 C17 C C15 N N N 0 3.572 0.228 0.465
16 C18 C C16 N N N 0 4.526 -0.455 0.502
17 C19 C C17 N N N 0 5.723 -1.31 0.548
18 C21 C C18 N N N 0 5.669 -1.755 -1.831
19 C22 C C19 N N N 0 6.676 -3.359 -0.322
20 F13 F F1 N N N 0 1.527 4.555 -0.078
21 N01 N N1 N Y N 0 -3.439 -1.321 0.494
22 N02 N N2 N N N 0 -4.733 -2.928 1.613
23 N20 N N3 N N N 0 5.624 -2.347 -0.488
24 H1 H H1 N N N 0 -6.715 -1.872 0.223
25 H2 H H2 N N N 0 -4.239 1.01 -1.734
26 H3 H H3 N N N 0 -7.294 0.958 -1.004
27 H4 H H4 N N N 0 -6.515 0.557 -2.554
28 H5 H H5 N N N 0 -7.546 -0.644 -1.739
29 H6 H H6 N N N 0 -1.268 -0.462 -1.018
30 H7 H H7 N N N 0 -2.003 1.147 -1.219
31 H13 H H13 N N N 0 6.611 -0.703 0.371
32 H8 H H8 N N N 0 -1.999 1.457 1.241
33 H9 H H9 N N N 0 -1.263 -0.152 1.443
34 H10 H H10 N N N 0 -0.725 3.297 0.313
35 H11 H H11 N N N 0 3.511 2.865 0.035
36 H12 H H12 N N N 0 1.038 -0.553 0.802
37 H14 H H14 N N N 0 5.795 -1.781 1.528
38 H15 H H15 N N N 0 5.523 -2.536 -2.577
39 H16 H H16 N N N 0 4.88 -1.01 -1.927
40 H17 H H17 N N N 0 6.638 -1.281 -1.987
41 H18 H H18 N N N 0 7.654 -2.882 -0.397
42 H19 H H19 N N N 0 6.576 -3.831 0.655
43 H20 H H20 N N N 0 6.58 -4.115 -1.102
44 H22 H H22 N N N 0 -3.946 -3.253 2.079
45 H21 H H21 N N N 0 -5.597 -3.336 1.778



KM7 : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 N20 C N sing 1.47 N N
2 C22 N20 C N sing 1.47 N N
3 N20 C19 N C sing 1.47 N N
4 C19 C18 C C sing 1.47 N N
5 C18 C17 C C trip 1.17 N N
6 C17 C15 C C sing 1.43 N N
7 C15 C16 C C doub 1.4 N Y
8 C15 C14 C C sing 1.4 N Y
9 C16 C11 C C sing 1.38 N Y
10 N02 C02 N C sing 1.39 N N
11 C08 C06 C C sing 1.51 N N
12 C08 C09 C C sing 1.53 N N
13 N01 C02 N C doub 1.32 N Y
14 N01 C06 N C sing 1.32 N Y
15 C14 C13 C C doub 1.38 N Y
16 C02 C03 C C sing 1.39 N Y
17 C06 C05 C C doub 1.38 N Y
18 C11 C09 C C sing 1.51 N N
19 C11 C12 C C doub 1.38 N Y
20 C13 C12 C C sing 1.39 N Y
21 C13 F13 C F sing 1.35 N N
22 C03 C04 C C doub 1.38 N Y
23 C05 C04 C C sing 1.39 N Y
24 C04 C07 C C sing 1.51 N N
25 C03 H1 C H sing 1.08 N N
26 C05 H2 C H sing 1.08 N N
27 C07 H3 C H sing 1.09 N N
28 C07 H4 C H sing 1.09 N N
29 C07 H5 C H sing 1.09 N N
30 C08 H6 C H sing 1.09 N N
31 C08 H7 C H sing 1.09 N N
32 C09 H8 C H sing 1.09 N N
33 C09 H9 C H sing 1.09 N N
34 C12 H10 C H sing 1.08 N N
35 C14 H11 C H sing 1.08 N N
36 C16 H12 C H sing 1.08 N N
37 C19 H13 C H sing 1.09 N N
38 C19 H14 C H sing 1.09 N N
39 C21 H15 C H sing 1.09 N N
40 C21 H16 C H sing 1.09 N N
41 C21 H17 C H sing 1.09 N N
42 C22 H18 C H sing 1.09 N N
43 C22 H19 C H sing 1.09 N N
44 C22 H20 C H sing 1.09 N N
45 N02 H21 N H sing 0.97 N N
46 N02 H22 N H sing 0.97 N N



KM7 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
KM7 6ng2 Open in New Window Bound ligand 2 1
KM7 6ngk Open in New Window Bound ligand 2 1