![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
19Y : Summary
Code ![](/pdbe/static/images/help.png)
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19Y
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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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6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
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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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C15 H14 N4 O2 S
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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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314.362 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC |
SMILES
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CACTVS |
3.370 |
CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O |
Canonical SMILES
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CACTVS |
3.370 |
CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LEMXQPJEGCAOFY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (22 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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2012-11-13
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Last modified at ![](/pdbe/static/images/help.png)
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2013-02-08
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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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19Y : Atoms of Molecule
Total Number of Atoms: 36
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O20 |
O |
O20 |
N |
N |
N |
0 |
-2.768 |
-2.785 |
-0.152 |
2 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-3.537 |
-1.846 |
-0.167 |
3 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-3.036 |
-0.519 |
-0.173 |
4 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-3.77 |
0.636 |
-0.183 |
5 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-5.275 |
0.709 |
-0.191 |
6 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-5.797 |
0.617 |
1.244 |
7 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.621 |
-0.108 |
-0.162 |
8 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-0.396 |
-0.781 |
-0.144 |
9 |
O17 |
O |
O17 |
N |
N |
N |
0 |
-0.35 |
-2.135 |
-0.134 |
10 |
C18 |
C |
C18 |
N |
N |
N |
0 |
0.945 |
-2.74 |
-0.116 |
11 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
0.721 |
-0.064 |
-0.139 |
12 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
0.679 |
1.263 |
-0.149 |
13 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
-0.459 |
1.937 |
-0.165 |
14 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-1.626 |
1.296 |
-0.172 |
15 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
5.091 |
-1.223 |
0.391 |
16 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
-2.936 |
1.705 |
-0.185 |
17 |
S10 |
S |
S10 |
N |
N |
N |
0 |
2.196 |
2.16 |
-0.141 |
18 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
3.337 |
0.829 |
0.036 |
19 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
3.94 |
0.261 |
-1.084 |
20 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
4.831 |
-0.783 |
-0.894 |
21 |
N13 |
N |
N13 |
N |
Y |
N |
0 |
4.504 |
-0.664 |
1.431 |
22 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.676 |
-0.118 |
-0.777 |
23 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
3.655 |
0.335 |
1.295 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.603 |
-2.02 |
-0.18 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.591 |
1.654 |
-0.632 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.482 |
-0.328 |
1.686 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-5.396 |
1.444 |
1.831 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.5 |
-2.435 |
-1.003 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-6.886 |
0.67 |
1.239 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.839 |
-3.825 |
-0.109 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.482 |
-2.421 |
0.777 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.225 |
2.631 |
-0.192 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
3.717 |
0.624 |
-2.077 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
5.316 |
-1.248 |
-1.739 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.785 |
-2.036 |
0.545 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
3.193 |
0.767 |
2.171 |
19Y : Chemical Bonds
Total Number of Bonds: 38
19Y : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
19Y |
4hxz ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725305555006) |
Bound ligand
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2 |
1 |
19Y |
4hz5 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725305555006) |
Bound ligand
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8 |
1 |
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