Chemical Components in the PDB

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FMK : Summary

Code

FMK

One-letter code

X

Molecule name

6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.0 6-(2,4-difluorophenoxy)-8-methyl-2-[[(2S)-1-(1,2,3,4-tetrazol-2-yl)propan-2-yl]amino]pyrido[6,5-d]pyrimidin-7-one

Formula

C18 H16 F2 N8 O2

Formal charge

0

Molecular weight

414.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC(Cn3ncnn3)C)C)c(F)c4
SMILES CACTVS 3.341 C[CH](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
SMILES OpenEye OEToolkits 1.5.0 CC(Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C
Canonical SMILES CACTVS 3.341 C[C@@H](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C

IUPAC InChI

InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m0/s1

IUPAC InChI key

WIGNNIARPGHXFO-JTQLQIEISA-N
FMK

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



FMK : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C21 C C21 N Y N 0 -5.706 -0.323 0.572
2 C20 C C20 N Y N 0 -6.487 0.817 0.536
3 C24 C C24 N N N 0 -0.219 -0.415 -2.944
4 C18 C C18 N Y N 0 -4.533 2.145 0.115
5 C6 C C6 N Y N 0 1.141 -1.477 1.61
6 C2 C C2 S N N 0 5.051 -1.081 0.54
7 C3 C C3 N N N 0 6.296 -0.304 0.106
8 C4 C C4 N Y N 0 2.662 -1.017 -0.064
9 C11 C C11 N N N 0 -1.857 -0.893 -1.217
10 C12 C C12 N N N 0 -2.244 -1.227 0.103
11 C13 C C13 N N N 0 -1.298 -1.427 1.061
12 C16 C C16 N Y N 0 -4.333 -0.229 0.379
13 C17 C C17 N Y N 0 -3.749 1.007 0.15
14 C8 C C8 N Y N 0 0.107 -1.288 0.687
15 C9 C C9 N Y N 0 0.436 -0.953 -0.644
16 N1 N N1 N N N 0 3.983 -0.879 -0.443
17 C19 C C19 N Y N 0 -5.901 2.051 0.307
18 F23 F F23 N N N 0 -6.665 3.165 0.272
19 F22 F F22 N N N 0 -6.276 -1.526 0.8
20 O15 O O15 N N N 0 -3.562 -1.349 0.414
21 O14 O O14 N N N 0 -2.718 -0.717 -2.061
22 N10 N N10 N N N 0 -0.564 -0.763 -1.564
23 N5 N N5 N Y N 0 1.716 -0.829 -0.972
24 N7 N N7 N Y N 0 2.388 -1.333 1.196
25 C30 C C30 N N N 0 5.385 -2.571 0.631
26 N25 N N25 N Y N 0 6.01 1.132 0.134
27 N29 N N29 N Y N 0 6.185 1.91 1.147
28 C28 C C28 N Y N 0 5.82 3.118 0.795
29 N27 N N27 N Y N 0 5.417 3.048 -0.473
30 N26 N N26 N Y N 0 5.55 1.822 -0.851
31 H20 H H20 N N N 0 -7.554 0.746 0.686
32 H24 H H24 N N N 0 -1.131 -0.304 -3.53
33 H24A H H24A N N N 0 0.336 0.523 -2.954
34 H24B H H24B N N N 0 0.396 -1.206 -3.375
35 H18 H H18 N N N 0 -4.078 3.108 -0.062
36 H6 H H6 N N N 0 0.925 -1.729 2.638
37 H2 H H2 N N N 0 4.721 -0.722 1.515
38 H3 H H3 N N N 0 7.118 -0.525 0.788
39 H3A H H3A N N N 0 6.575 -0.6 -0.905
40 H13 H H13 N N N 0 -1.579 -1.683 2.072
41 H17 H H17 N N N 0 -2.682 1.082 0.001
42 HN1 H HN1 N N N 0 4.204 -0.648 -1.359
43 H30 H H30 N N N 0 4.498 -3.124 0.94
44 H30A H H30A N N N 0 5.716 -2.929 -0.344
45 H30B H H30B N N N 0 6.18 -2.721 1.362
46 H28 H H28 N N N 0 5.843 4.003 1.415



FMK : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 C20 C C doub 1.38 N Y
2 C21 C16 C C sing 1.39 N Y
3 C21 F22 C F sing 1.35 N N
4 C20 C19 C C sing 1.39 N Y
5 C24 N10 C N sing 1.46 N N
6 C18 C17 C C sing 1.38 N Y
7 C18 C19 C C doub 1.38 N Y
8 C6 C8 C C doub 1.4 N Y
9 C6 N7 C N sing 1.32 N Y
10 C2 C3 C C sing 1.53 N N
11 C2 N1 C N sing 1.47 N N
12 C2 C30 C C sing 1.53 N N
13 C3 N25 C N sing 1.46 N N
14 C4 N1 C N sing 1.38 N N
15 C4 N5 C N sing 1.32 N Y
16 C4 N7 C N doub 1.33 N Y
17 C11 C12 C C sing 1.42 N N
18 C11 O14 C O doub 1.22 N N
19 C11 N10 C N sing 1.35 N N
20 C12 C13 C C doub 1.36 N N
21 C12 O15 C O sing 1.36 N N
22 C13 C8 C C sing 1.46 N N
23 C16 C17 C C doub 1.39 N Y
24 C16 O15 C O sing 1.36 N N
25 C8 C9 C C sing 1.41 N Y
26 C9 N10 C N sing 1.37 N N
27 C9 N5 C N doub 1.33 N Y
28 C19 F23 C F sing 1.35 N N
29 N25 N29 N N sing 1.29 N Y
30 N25 N26 N N sing 1.29 N Y
31 N29 C28 N C doub 1.31 N Y
32 C28 N27 C N sing 1.33 N Y
33 N27 N26 N N doub 1.29 N Y
34 C20 H20 C H sing 1.08 N N
35 C24 H24 C H sing 1.09 N N
36 C24 H24A C H sing 1.09 N N
37 C24 H24B C H sing 1.09 N N
38 C18 H18 C H sing 1.08 N N
39 C6 H6 C H sing 1.08 N N
40 C2 H2 C H sing 1.09 N N
41 C3 H3 C H sing 1.09 N N
42 C3 H3A C H sing 1.09 N N
43 C13 H13 C H sing 1.08 N N
44 C17 H17 C H sing 1.08 N N
45 N1 HN1 N H sing 0.97 N N
46 C30 H30 C H sing 1.09 N N
47 C30 H30A C H sing 1.09 N N
48 C30 H30B C H sing 1.09 N N
49 C28 H28 C H sing 1.08 N N



FMK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FMK 3fmk Open in New Window Bound ligand 1 1