![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
X3A : Summary
Code ![](/pdbe/static/images/help.png)
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X3A
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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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[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
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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 H12 N4 O 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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296.347 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=C(c1sc(nc1N)Nc2ccccc2)c3cccnc3 |
SMILES
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CACTVS |
3.370 |
Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N |
Canonical SMILES
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CACTVS |
3.370 |
Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H12N4OS/c16-14-13(12(20)10-5-4-8-17-9-10)21-15(19-14)18-11-6-2-1-3-7-11/h1-9H,16H2,(H,18,19) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LERGLIZTDGVNRO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (21 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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2011-02-25
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Last modified at ![](/pdbe/static/images/help.png)
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2012-10-26
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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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X3A : Atoms of Molecule
Total Number of Atoms: 33
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
1.274 |
-0.826 |
0.008 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
0.152 |
-1.507 |
-0.001 |
3 |
N3 |
N |
N3 |
N |
N |
N |
0 |
0.103 |
-2.891 |
0.041 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-0.978 |
-0.71 |
-0.057 |
5 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-2.311 |
-1.161 |
-0.079 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-3.423 |
-0.187 |
0.005 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-4.671 |
-0.488 |
-0.54 |
8 |
N8 |
N |
N8 |
N |
Y |
N |
0 |
-5.661 |
0.378 |
-0.465 |
9 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-5.517 |
1.552 |
0.121 |
10 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-4.31 |
1.925 |
0.685 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-3.24 |
1.048 |
0.637 |
12 |
O12 |
O |
O12 |
N |
N |
N |
0 |
-2.55 |
-2.353 |
-0.168 |
13 |
S13 |
S |
S13 |
N |
Y |
N |
0 |
-0.447 |
0.969 |
-0.094 |
14 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
1.186 |
0.472 |
-0.034 |
15 |
N15 |
N |
N15 |
N |
N |
N |
0 |
2.264 |
1.329 |
-0.031 |
16 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
3.565 |
0.816 |
-0.005 |
17 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
4.603 |
1.521 |
-0.601 |
18 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
5.886 |
1.011 |
-0.574 |
19 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
6.138 |
-0.199 |
0.045 |
20 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
5.107 |
-0.903 |
0.64 |
21 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
3.822 |
-0.396 |
0.621 |
22 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-6.354 |
2.232 |
0.16 |
23 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
0.925 |
-3.404 |
0.079 |
24 |
HN3A |
H |
HN3A |
N |
N |
N |
0 |
-0.753 |
-3.346 |
0.032 |
25 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.828 |
-1.438 |
-1.028 |
26 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.205 |
2.889 |
1.161 |
27 |
H18 |
H |
H18 |
N |
N |
N |
0 |
6.694 |
1.559 |
-1.037 |
28 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.288 |
1.312 |
1.074 |
29 |
HN15 |
H |
HN15 |
N |
N |
N |
0 |
2.122 |
2.288 |
-0.047 |
30 |
H17 |
H |
H17 |
N |
N |
N |
0 |
4.406 |
2.466 |
-1.086 |
31 |
H19 |
H |
H19 |
N |
N |
N |
0 |
7.142 |
-0.596 |
0.064 |
32 |
H20 |
H |
H20 |
N |
N |
N |
0 |
5.307 |
-1.849 |
1.122 |
33 |
H21 |
H |
H21 |
N |
N |
N |
0 |
3.018 |
-0.945 |
1.09 |
X3A : Chemical Bonds
Total Number of Bonds: 35
X3A : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
X3A |
3qtw ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725629929826) |
Bound ligand
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1 |
1 |
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