Chemical Components in the PDB

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IXE : Summary

Code

IXE

One-letter code

X

Molecule name

N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
OpenEye OEToolkits 1.7.6 N6-methyl-N6-[3,4,5-tris(fluoranyl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine

Formula

C14 H11 F3 N6

Formal charge

0

Molecular weight

320.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C
SMILES CACTVS 3.370 CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3
SMILES OpenEye OEToolkits 1.7.6 CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N
Canonical SMILES CACTVS 3.370 CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N

IUPAC InChI

InChI=1S/C14H11F3N6/c1-23(6-3-9(15)11(17)10(16)4-6)7-2-8-12(18)21-14(19)22-13(8)20-5-7/h2-5H,1H3,(H4,18,19,20,21,22)

IUPAC InChI key

RYXUPKGYPPPMSC-UHFFFAOYSA-N
IXE

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-08

Last modified at

2013-05-24

Status

Released

Obsoleted

Not Assigned



IXE : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C3 N Y N 0 1.715 -1.229 -0.157
2 C4 C C4 N Y N 0 2.856 -0.426 -0.042
3 C8 C C8 N Y N 0 4.163 -0.974 -0.042
4 N6 N N6 N N N 0 4.36 -2.333 -0.158
5 N5 N N5 N Y N 0 5.191 -0.145 0.072
6 C7 C C7 N Y N 0 5.01 1.168 0.183
7 N4 N N4 N N N 0 6.122 1.981 0.298
8 N3 N N3 N Y N 0 3.816 1.728 0.189
9 C5 C C5 N Y N 0 2.71 0.977 0.079
10 N2 N N2 N Y N 0 1.493 1.523 0.082
11 C6 C C6 N Y N 0 0.411 0.786 -0.025
12 C2 C C2 N Y N 0 0.479 -0.603 -0.153
13 N1 N N1 N N N 0 -0.694 -1.358 -0.265
14 C1 C C1 N N N 0 -0.615 -2.8 -0.513
15 C9 C C9 N Y N 0 -1.94 -0.737 -0.141
16 C10 C C10 N Y N 0 -2.585 -0.713 1.089
17 C11 C C11 N Y N 0 -3.818 -0.097 1.21
18 F1 F F1 N N N 0 -4.445 -0.073 2.407
19 C12 C C12 N Y N 0 -4.41 0.495 0.105
20 F2 F F2 N N N 0 -5.614 1.096 0.226
21 C13 C C13 N Y N 0 -3.767 0.471 -1.123
22 F3 F F3 N N N 0 -4.345 1.049 -2.198
23 C14 C C14 N Y N 0 -2.532 -0.139 -1.246
24 H1 H H1 N N N 0 1.796 -2.302 -0.251
25 H2 H H2 N N N 0 3.599 -2.928 -0.241
26 H3 H H3 N N N 0 5.261 -2.694 -0.156
27 H4 H H4 N N N 0 7.011 1.591 0.296
28 H5 H H5 N N N 0 6.015 2.942 0.381
29 H6 H H6 N N N 0 -0.556 1.267 -0.018
30 H7 H H7 N N N 0 -0.581 -3.331 0.438
31 H8 H H8 N N N 0 -1.492 -3.12 -1.076
32 H9 H H9 N N N 0 0.286 -3.022 -1.085
33 H10 H H10 N N N 0 -2.124 -1.174 1.95
34 H11 H H11 N N N 0 -2.031 -0.157 -2.203



IXE : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F2 C12 F C sing 1.35 N N
2 F3 C13 F C sing 1.35 N N
3 C13 C12 C C doub 1.39 N Y
4 C13 C14 C C sing 1.38 N Y
5 C12 C11 C C sing 1.39 N Y
6 F1 C11 F C sing 1.35 N N
7 C11 C10 C C doub 1.38 N Y
8 C14 C9 C C doub 1.39 N Y
9 N2 C6 N C doub 1.31 N Y
10 N2 C5 N C sing 1.33 N Y
11 C6 C2 C C sing 1.4 N Y
12 C9 C10 C C sing 1.39 N Y
13 C9 N1 C N sing 1.4 N N
14 N3 C5 N C doub 1.34 N Y
15 N3 C7 N C sing 1.32 N Y
16 C5 C4 C C sing 1.42 N Y
17 N4 C7 N C sing 1.38 N N
18 C2 N1 C N sing 1.4 N N
19 C2 C3 C C doub 1.39 N Y
20 N1 C1 N C sing 1.47 N N
21 C7 N5 C N doub 1.33 N Y
22 C4 C3 C C sing 1.4 N Y
23 C4 C8 C C doub 1.42 N Y
24 N5 C8 N C sing 1.33 N Y
25 C8 N6 C N sing 1.38 N N
26 C3 H1 C H sing 1.08 N N
27 N6 H2 N H sing 0.97 N N
28 N6 H3 N H sing 0.97 N N
29 N4 H4 N H sing 0.97 N N
30 N4 H5 N H sing 0.97 N N
31 C6 H6 C H sing 1.08 N N
32 C1 H7 C H sing 1.09 N N
33 C1 H8 C H sing 1.09 N N
34 C1 H9 C H sing 1.09 N N
35 C10 H10 C H sing 1.08 N N
36 C14 H11 C H sing 1.08 N N



IXE : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
IXE 4ixe Open in New Window Bound ligand 1 1
IXE 4qjc Open in New Window Bound ligand 1 1