Chemical Components in the PDB

pdbe.org/chem
spacer

0TB : Summary

Code

0TB

One-letter code

X

Molecule name

2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.6 2-azanyl-6-(5-fluoranyl-6-methoxy-pyridin-3-yl)-4-methyl-8-pyrrolidin-1-yl-pyrido[2,3-d]pyrimidin-7-one

Formula

C18 H19 F N6 O2

Formal charge

0

Molecular weight

370.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)cnc4OC
SMILES CACTVS 3.370 COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4
Canonical SMILES CACTVS 3.370 COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4

IUPAC InChI

InChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23)

IUPAC InChI key

YJFBSFMYXTWDGD-UHFFFAOYSA-N
0TB

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-04

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned



0TB : 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 C11 C C11 N N N 0 0.196 -1.598 -0.137
2 C12 C C12 N N N 0 0.383 0.838 0.011
3 C13 C C13 N N N 0 -0.426 -0.381 -0.065
4 C15 C C15 N Y N 0 -1.906 -0.296 -0.069
5 C16 C C16 N Y N 0 -2.65 -0.828 0.991
6 C17 C C17 N Y N 0 -4.029 -0.725 0.942
7 C18 C C18 N Y N 0 -4.625 -0.101 -0.15
8 C2 C C2 N Y N 0 4.289 -1.711 -0.122
9 C20 C C20 N Y N 0 -2.577 0.308 -1.13
10 C22 C C22 N N N 0 -6.531 0.654 -1.35
11 C23 C C23 N N N 0 2.103 2.849 -1.001
12 C24 C C24 N N N 0 2.579 4.229 -0.498
13 C25 C C25 N N N 0 2.622 4.102 1.039
14 C26 C C26 N N N 0 2.169 2.656 1.335
15 C4 C C4 N Y N 0 2.36 -0.454 -0.056
16 C5 C C5 N Y N 0 1.609 -1.646 -0.133
17 C6 C C6 N Y N 0 2.295 -2.868 -0.204
18 C8 C C8 N N N 0 1.541 -4.17 -0.287
19 F27 F F27 N N N 0 -4.787 -1.225 1.942
20 H1 H H1 N N N 0 1.353 -4.547 0.718
21 H10 H H10 N N N 0 1.1 2.629 1.547
22 H11 H H11 N N N 0 2.732 2.245 2.173
23 H12 H H12 N N N 0 6.129 -2.605 -0.166
24 H13 H H13 N N N 0 6.179 -0.929 -0.064
25 H14 H H14 N N N 0 -0.383 -2.507 -0.196
26 H15 H H15 N N N 0 -2.16 -1.308 1.825
27 H16 H H16 N N N 0 1.024 2.852 -1.155
28 H17 H H17 N N N 0 2.619 2.582 -1.923
29 H18 H H18 N N N 0 3.637 4.262 1.404
30 H19 H H19 N N N 0 1.937 4.815 1.497
31 H2 H H2 N N N 0 0.591 -4.007 -0.797
32 H3 H H3 N N N 0 2.132 -4.897 -0.844
33 H4 H H4 N N N 0 -2.013 0.718 -1.955
34 H5 H H5 N N N 0 -6.156 1.676 -1.404
35 H6 H H6 N N N 0 -6.243 0.112 -2.25
36 H7 H H7 N N N 0 -7.618 0.67 -1.268
37 H8 H H8 N N N 0 3.572 4.452 -0.887
38 H9 H H9 N N N 0 1.874 5.005 -0.794
39 N1 N N1 N Y N 0 3.615 -2.853 -0.196
40 N10 N N10 N N N 0 2.469 1.907 0.088
41 N19 N N19 N Y N 0 -3.892 0.386 -1.137
42 N3 N N3 N Y N 0 3.687 -0.534 -0.054
43 N7 N N7 N N N 0 5.669 -1.752 -0.117
44 N9 N N9 N N N 0 1.728 0.762 0.014
45 O14 O O14 N N N 0 -0.163 1.925 0.074
46 O21 O O21 N N N 0 -5.977 0.0040 -0.205



0TB : 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 C8 C6 C C sing 1.51 N N
2 N1 C6 N C doub 1.32 N Y
3 N1 C2 N C sing 1.33 N Y
4 N7 C2 N C sing 1.38 N N
5 C6 C5 C C sing 1.4 N Y
6 C2 N3 C N doub 1.32 N Y
7 C5 C11 C C sing 1.41 N N
8 C5 C4 C C doub 1.41 N Y
9 N3 C4 N C sing 1.33 N Y
10 C11 C13 C C doub 1.37 N N
11 C4 N9 C N sing 1.37 N N
12 C20 N19 C N doub 1.32 N Y
13 C20 C15 C C sing 1.39 N Y
14 C23 N10 C N sing 1.49 N N
15 C23 C24 C C sing 1.54 N N
16 C13 C12 C C sing 1.46 N N
17 C13 C15 C C sing 1.48 N N
18 N9 N10 N N sing 1.37 N N
19 N9 C12 N C sing 1.35 N N
20 N19 C18 N C sing 1.32 N Y
21 N10 C26 N C sing 1.49 N N
22 C12 O14 C O doub 1.22 N N
23 C15 C16 C C doub 1.4 N Y
24 C24 C25 C C sing 1.54 N N
25 C22 O21 C O sing 1.43 N N
26 C18 O21 C O sing 1.36 N N
27 C18 C17 C C doub 1.39 N Y
28 C16 C17 C C sing 1.38 N Y
29 C26 C25 C C sing 1.54 N N
30 C17 F27 C F sing 1.35 N N
31 C8 H1 C H sing 1.09 N N
32 C8 H2 C H sing 1.09 N N
33 C8 H3 C H sing 1.09 N N
34 C20 H4 C H sing 1.08 N N
35 C22 H5 C H sing 1.09 N N
36 C22 H6 C H sing 1.09 N N
37 C22 H7 C H sing 1.09 N N
38 C24 H8 C H sing 1.09 N N
39 C24 H9 C H sing 1.09 N N
40 C26 H10 C H sing 1.09 N N
41 C26 H11 C H sing 1.09 N N
42 N7 H12 N H sing 0.97 N N
43 N7 H13 N H sing 0.97 N N
44 C11 H14 C H sing 1.08 N N
45 C16 H15 C H sing 1.08 N N
46 C23 H16 C H sing 1.09 N N
47 C23 H17 C H sing 1.09 N N
48 C25 H18 C H sing 1.09 N N
49 C25 H19 C H sing 1.09 N N



0TB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0TB 4fad Open in New Window Bound ligand 1 1