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RYA : Summary
Code ![](/pdbe/static/images/help.png)
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RYA
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C17 H15 F2 N5 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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359.33 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DYKLQWQETZOVEI-SECBINFHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (26 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-03-02
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-06
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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RYA : Atoms of Molecule
Total Number of Atoms: 41
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-1.997 |
-1.028 |
-0.098 |
2 |
C14 |
C |
C2 |
N |
Y |
N |
0 |
2.807 |
-0.652 |
0.569 |
3 |
C5 |
C |
C3 |
N |
Y |
N |
0 |
0.174 |
0.468 |
0.353 |
4 |
C6 |
C |
C4 |
N |
Y |
N |
0 |
-0.741 |
-1.503 |
-0.423 |
5 |
C9 |
C |
C8 |
N |
Y |
N |
0 |
2.576 |
0.7 |
0.353 |
6 |
C11 |
C |
C5 |
N |
Y |
N |
0 |
4.863 |
0.986 |
-0.319 |
7 |
C7 |
C |
C6 |
N |
N |
N |
0 |
-3.059 |
-3.24 |
-0.548 |
8 |
C8 |
C |
C7 |
N |
N |
N |
0 |
-3.321 |
2.212 |
0.928 |
9 |
C10 |
C |
C9 |
N |
Y |
N |
0 |
3.606 |
1.518 |
-0.092 |
10 |
C12 |
C |
C10 |
N |
Y |
N |
0 |
5.093 |
-0.367 |
-0.108 |
11 |
C13 |
C |
C11 |
N |
Y |
N |
0 |
4.064 |
-1.184 |
0.342 |
12 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-3.359 |
0.749 |
0.805 |
13 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-3.149 |
-1.795 |
-0.328 |
14 |
C3 |
C |
C12 |
N |
Y |
N |
0 |
-2.115 |
0.247 |
0.468 |
15 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-1.014 |
0.96 |
0.675 |
16 |
C1 |
C |
C13 |
N |
N |
N |
0 |
-4.346 |
-1.165 |
-0.342 |
17 |
C2 |
C |
C14 |
R |
N |
N |
0 |
-4.398 |
0.328 |
-0.141 |
18 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
0.314 |
-0.733 |
-0.186 |
19 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-5.368 |
-1.795 |
-0.514 |
20 |
N5 |
N |
N5 |
N |
N |
N |
0 |
1.304 |
1.238 |
0.582 |
21 |
O2 |
O |
O2 |
N |
N |
N |
0 |
6.329 |
-0.89 |
-0.331 |
22 |
F1 |
F |
F1 |
N |
N |
N |
0 |
4.291 |
-2.498 |
0.559 |
23 |
F2 |
F |
F2 |
N |
N |
N |
0 |
5.864 |
1.78 |
-0.757 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.007 |
-1.287 |
0.919 |
25 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-2.929 |
2.803 |
-0.363 |
26 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-2.617 |
3.274 |
-1.392 |
27 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-5.772 |
0.718 |
0.409 |
28 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.62 |
-2.482 |
-0.863 |
29 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.132 |
-3.759 |
0.408 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.872 |
-3.561 |
-1.198 |
31 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.104 |
-3.477 |
-1.018 |
32 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.308 |
2.579 |
1.21 |
33 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.596 |
2.494 |
1.691 |
34 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.427 |
2.569 |
-0.26 |
35 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.239 |
0.826 |
-1.097 |
36 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.214 |
2.15 |
0.901 |
37 |
H11 |
H |
H11 |
N |
N |
N |
0 |
6.909 |
-0.873 |
0.442 |
38 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.337 |
3.695 |
-2.312 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.816 |
1.799 |
0.542 |
40 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-6.545 |
0.406 |
-0.292 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.932 |
0.227 |
1.369 |
RYA : Chemical Bonds
Total Number of Bonds: 43
RYA : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
RYA |
6vzh ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724249348910) |
Bound ligand
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2 |
1 |
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