Chemical Components in the PDB

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KLY : Summary

Code

KLY

One-letter code

X

Molecule name

6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine

Systematic names

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

Formula

C18 H20 F N3

Formal charge

0

Molecular weight

297.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC
SMILES CACTVS 3.385 CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC
Canonical SMILES CACTVS 3.385 CNCC#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#CCNC

IUPAC InChI

InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)

IUPAC InChI key

YNFSNSWWKPMRND-UHFFFAOYSA-N
KLY

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-02

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned



KLY : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C1 N Y N 0 2.683 0.846 -0.032
2 C14 C C2 N Y N 0 2.843 2.23 0.041
3 C11 C C3 N Y N 0 0.35 1.093 0.483
4 C12 C C4 N Y N 0 0.512 2.464 0.553
5 C19 C C5 N N N 0 5.88 -1.542 -0.875
6 C21 C C6 N N N 0 7.251 -3.35 -0.03
7 N20 N N1 N N N 0 6.104 -2.472 0.24
8 C18 C C7 N N N 0 4.726 -0.68 -0.571
9 C17 C C8 N N N 0 3.806 0.007 -0.328
10 C16 C C9 N Y N 0 1.427 0.281 0.192
11 C13 C C10 N Y N 0 1.757 3.033 0.333
12 F13 F F1 N N N 0 1.908 4.373 0.403
13 C09 C C11 N N N 0 -1.007 0.483 0.724
14 C08 C C12 N N N 0 -1.765 0.385 -0.602
15 C06 C C13 N Y N 0 -3.122 -0.225 -0.361
16 C05 C C14 N Y N 0 -4.254 0.447 -0.775
17 C04 C C15 N Y N 0 -5.502 -0.119 -0.55
18 C07 C C16 N N N 0 -6.759 0.586 -0.99
19 C03 C C17 N Y N 0 -5.565 -1.346 0.085
20 C02 C C18 N Y N 0 -4.383 -1.968 0.476
21 N02 N N2 N N N 0 -4.432 -3.201 1.115
22 N01 N N3 N Y N 0 -3.212 -1.397 0.239
23 H1 H H1 N N N 0 3.813 2.673 -0.131
24 H2 H H2 N N N 0 -0.335 3.095 0.781
25 H3 H H3 N N N 0 6.767 -0.925 -1.017
26 H4 H H4 N N N 0 5.681 -2.107 -1.786
27 H5 H H5 N N N 0 7.394 -4.029 0.811
28 H6 H H6 N N N 0 7.061 -3.928 -0.934
29 H7 H H7 N N N 0 8.147 -2.745 -0.166
30 H8 H H8 N N N 0 5.273 -3.011 0.433
31 H10 H H10 N N N 0 1.298 -0.79 0.137
32 H11 H H11 N N N 0 -0.887 -0.513 1.149
33 H12 H H12 N N N 0 -1.569 1.109 1.418
34 H13 H H13 N N N 0 -1.885 1.381 -1.027
35 H14 H H14 N N N 0 -1.204 -0.241 -1.296
36 H15 H H15 N N N 0 -4.17 1.404 -1.268
37 H16 H H16 N N N 0 -7.01 0.282 -2.006
38 H17 H H17 N N N 0 -7.577 0.323 -0.319
39 H18 H H18 N N N 0 -6.599 1.664 -0.962
40 H19 H H19 N N N 0 -6.519 -1.815 0.276
41 H20 H H20 N N N 0 -5.287 -3.625 1.287
42 H21 H H21 N N N 0 -3.61 -3.638 1.389



KLY : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N20 C21 N C sing 1.47 N N
2 N20 C19 N C sing 1.47 N N
3 C19 C18 C C sing 1.47 N N
4 C18 C17 C C trip 1.17 N N
5 C17 C15 C C sing 1.43 N N
6 C15 C16 C C doub 1.4 N Y
7 C15 C14 C C sing 1.4 N Y
8 C16 C11 C C sing 1.38 N Y
9 N02 C02 N C sing 1.39 N N
10 C08 C06 C C sing 1.51 N N
11 C08 C09 C C sing 1.53 N N
12 N01 C02 N C doub 1.32 N Y
13 N01 C06 N C sing 1.32 N Y
14 C14 C13 C C doub 1.38 N Y
15 C02 C03 C C sing 1.39 N Y
16 C06 C05 C C doub 1.38 N Y
17 C11 C09 C C sing 1.51 N N
18 C11 C12 C C doub 1.38 N Y
19 C13 C12 C C sing 1.39 N Y
20 C13 F13 C F sing 1.35 N N
21 C03 C04 C C doub 1.38 N Y
22 C05 C04 C C sing 1.39 N Y
23 C04 C07 C C sing 1.51 N N
24 C14 H1 C H sing 1.08 N N
25 C12 H2 C H sing 1.08 N N
26 C19 H3 C H sing 1.09 N N
27 C19 H4 C H sing 1.09 N N
28 C21 H5 C H sing 1.09 N N
29 C21 H6 C H sing 1.09 N N
30 C21 H7 C H sing 1.09 N N
31 N20 H8 N H sing 1.01 N N
32 C16 H10 C H sing 1.08 N N
33 C09 H11 C H sing 1.09 N N
34 C09 H12 C H sing 1.09 N N
35 C08 H13 C H sing 1.09 N N
36 C08 H14 C H sing 1.09 N N
37 C05 H15 C H sing 1.08 N N
38 C07 H16 C H sing 1.09 N N
39 C07 H17 C H sing 1.09 N N
40 C07 H18 C H sing 1.09 N N
41 C03 H19 C H sing 1.08 N N
42 N02 H20 N H sing 0.97 N N
43 N02 H21 N H sing 0.97 N N



KLY : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
KLY 6ng1 Open in New Window Bound ligand 2 1
KLY 6ngj Open in New Window Bound ligand 2 1
KLY 6nh1 Open in New Window Bound ligand 4 1