![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
1XD : Summary
Code ![](/pdbe/static/images/help.png)
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1XD
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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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N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
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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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C21 H15 F2 N3 O3 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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427.424 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 |
Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3 |
SMILES
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CACTVS |
3.385 |
Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F |
Canonical SMILES
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CACTVS |
3.385 |
Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YECCIJSXGJHBSG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (30 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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2013-07-24
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Last modified at ![](/pdbe/static/images/help.png)
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2014-06-06
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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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1XD : Atoms of Molecule
Total Number of Atoms: 45
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.472 |
0.265 |
-1.2 |
2 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-0.336 |
-0.522 |
-1.196 |
3 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
0.233 |
-0.908 |
0.004 |
4 |
C7 |
C |
C7 |
N |
N |
N |
0 |
1.472 |
-1.766 |
0.008 |
5 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
6.045 |
1.6 |
0.013 |
6 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
8.543 |
1.618 |
-0.003 |
7 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-5.419 |
0.162 |
1.196 |
8 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-7.048 |
-1.135 |
0.008 |
9 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
-5.42 |
0.147 |
-1.198 |
10 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-0.335 |
-0.507 |
1.198 |
11 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-1.472 |
0.28 |
1.194 |
12 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-2.04 |
0.666 |
-0.005 |
13 |
N8 |
N |
N8 |
N |
N |
N |
0 |
2.659 |
-0.908 |
0.003 |
14 |
C9 |
C |
C9 |
N |
N |
N |
0 |
3.889 |
-1.459 |
0.006 |
15 |
O10 |
O |
O10 |
N |
N |
N |
0 |
4.013 |
-2.669 |
0.013 |
16 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
5.086 |
-0.595 |
0.0 |
17 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
4.951 |
0.816 |
0.011 |
18 |
N14 |
N |
N14 |
N |
Y |
N |
0 |
7.299 |
1.056 |
0.003 |
19 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
9.441 |
0.604 |
-0.012 |
20 |
N17 |
N |
N17 |
N |
Y |
N |
0 |
8.778 |
-0.552 |
-0.012 |
21 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
7.475 |
-0.305 |
-0.002 |
22 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
6.353 |
-1.153 |
0.003 |
23 |
S20 |
S |
S20 |
N |
N |
N |
0 |
-3.49 |
1.668 |
-0.011 |
24 |
O21 |
O |
O21 |
N |
N |
N |
0 |
-3.509 |
2.352 |
1.234 |
25 |
O22 |
O |
O22 |
N |
N |
N |
0 |
-3.51 |
2.336 |
-1.265 |
26 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-4.876 |
0.58 |
-0.004 |
27 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-6.505 |
-0.697 |
1.203 |
28 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
-6.503 |
-0.715 |
-1.194 |
29 |
F29 |
F |
F29 |
N |
N |
N |
0 |
-7.028 |
-1.147 |
-2.361 |
30 |
F30 |
F |
F30 |
N |
N |
N |
0 |
-7.035 |
-1.106 |
2.377 |
31 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.914 |
0.57 |
-2.137 |
32 |
H2 |
H |
H2 |
N |
N |
N |
0 |
0.108 |
-0.835 |
-2.129 |
33 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.479 |
-2.389 |
0.902 |
34 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.478 |
-2.4 |
-0.878 |
35 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.93 |
2.674 |
0.017 |
36 |
H6 |
H |
H6 |
N |
N |
N |
0 |
8.769 |
2.674 |
-0.001 |
37 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.993 |
0.501 |
2.129 |
38 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-7.893 |
-1.808 |
0.012 |
39 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.995 |
0.475 |
-2.135 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.11 |
-0.808 |
2.135 |
41 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.915 |
0.593 |
2.128 |
42 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.561 |
0.057 |
-0.003 |
43 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.968 |
1.263 |
0.019 |
44 |
H14 |
H |
H14 |
N |
N |
N |
0 |
10.515 |
0.713 |
-0.019 |
45 |
H15 |
H |
H15 |
N |
N |
N |
0 |
6.478 |
-2.226 |
-0.005 |
1XD : Chemical Bonds
Total Number of Bonds: 48
1XD : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1XD |
4l4m ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724230574856) |
Bound ligand
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2 |
1 |
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