![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
HKG : Summary
Code ![](/pdbe/static/images/help.png)
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HKG
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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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1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1
-yl}ethan-1-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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C25 H25 N7 O2 S2
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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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519.642 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 |
c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O |
SMILES
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CACTVS |
3.385 |
CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5 |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WITGITFYEMHCEZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (36 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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2018-07-09
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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HKG : Atoms of Molecule
Total Number of Atoms: 61
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C18 |
C |
C1 |
N |
Y |
N |
0 |
3.286 |
-0.343 |
0.013 |
2 |
N5 |
N |
N1 |
N |
Y |
N |
0 |
-1.329 |
-0.815 |
-0.816 |
3 |
C13 |
C |
C2 |
N |
Y |
N |
0 |
-1.72 |
5.67 |
-0.819 |
4 |
C12 |
C |
C3 |
N |
Y |
N |
0 |
-1.643 |
4.522 |
-1.585 |
5 |
C16 |
C |
C4 |
N |
Y |
N |
0 |
1.094 |
0.112 |
0.072 |
6 |
C15 |
C |
C5 |
N |
Y |
N |
0 |
-2.261 |
4.464 |
1.067 |
7 |
C11 |
C |
C6 |
N |
Y |
N |
0 |
-1.887 |
3.294 |
-0.989 |
8 |
C10 |
C |
C7 |
N |
Y |
N |
0 |
-2.202 |
3.268 |
0.366 |
9 |
C22 |
C |
C8 |
N |
N |
N |
0 |
5.301 |
-1.234 |
1.151 |
10 |
C6 |
C |
C9 |
N |
Y |
N |
0 |
-2.461 |
-1.316 |
-1.275 |
11 |
C1 |
C |
C10 |
N |
Y |
N |
0 |
-3.674 |
-0.702 |
-1.001 |
12 |
C4 |
C |
C11 |
N |
Y |
N |
0 |
-1.302 |
0.284 |
-0.081 |
13 |
C21 |
C |
C12 |
N |
N |
N |
0 |
4.723 |
-0.056 |
0.363 |
14 |
C2 |
C |
C13 |
N |
Y |
N |
0 |
-3.69 |
0.46 |
-0.229 |
15 |
C3 |
C |
C14 |
N |
Y |
N |
0 |
-2.483 |
0.958 |
0.237 |
16 |
N7 |
N |
N2 |
N |
N |
N |
0 |
-0.08 |
0.775 |
0.382 |
17 |
S8 |
S |
S1 |
N |
N |
N |
0 |
-5.177 |
-1.381 |
-1.62 |
18 |
O9 |
O |
O1 |
N |
N |
N |
0 |
-2.449 |
2.088 |
0.993 |
19 |
N14 |
N |
N3 |
N |
Y |
N |
0 |
-2.016 |
5.61 |
0.464 |
20 |
N17 |
N |
N4 |
N |
Y |
N |
0 |
2.318 |
0.442 |
0.427 |
21 |
N19 |
N |
N5 |
N |
Y |
N |
0 |
2.965 |
-1.372 |
-0.715 |
22 |
S20 |
S |
S2 |
N |
Y |
N |
0 |
1.274 |
-1.317 |
-0.873 |
23 |
C23 |
C |
C15 |
N |
N |
N |
0 |
6.751 |
-0.924 |
1.535 |
24 |
N24 |
N |
N6 |
N |
N |
N |
0 |
7.501 |
-0.586 |
0.318 |
25 |
C25 |
C |
C16 |
N |
N |
N |
0 |
6.984 |
0.472 |
-0.56 |
26 |
C26 |
C |
C17 |
N |
N |
N |
0 |
5.531 |
0.147 |
-0.921 |
27 |
C27 |
C |
C18 |
N |
Y |
N |
0 |
-5.749 |
-2.369 |
-0.278 |
28 |
N28 |
N |
N7 |
N |
Y |
N |
0 |
-4.995 |
-2.508 |
0.802 |
29 |
C29 |
C |
C19 |
N |
Y |
N |
0 |
-5.386 |
-3.239 |
1.829 |
30 |
C30 |
C |
C20 |
N |
Y |
N |
0 |
-6.603 |
-3.89 |
1.812 |
31 |
C31 |
C |
C21 |
N |
Y |
N |
0 |
-7.424 |
-3.77 |
0.698 |
32 |
C32 |
C |
C22 |
N |
Y |
N |
0 |
-6.99 |
-2.992 |
-0.361 |
33 |
C33 |
C |
C23 |
N |
N |
N |
0 |
8.643 |
-1.234 |
0.013 |
34 |
C34 |
C |
C24 |
N |
N |
N |
0 |
9.1 |
-2.394 |
0.859 |
35 |
O35 |
O |
O2 |
N |
N |
N |
0 |
9.302 |
-0.884 |
-0.943 |
36 |
C36 |
C |
C25 |
N |
N |
N |
0 |
-2.595 |
4.45 |
2.537 |
37 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.531 |
6.629 |
-1.278 |
38 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.395 |
4.58 |
-2.634 |
39 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.834 |
2.381 |
-1.563 |
40 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.711 |
-1.392 |
2.054 |
41 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.272 |
-2.132 |
0.535 |
42 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.442 |
-2.215 |
-1.873 |
43 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.775 |
0.848 |
0.971 |
44 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.62 |
0.959 |
0.0 |
45 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.055 |
1.581 |
0.922 |
46 |
H10 |
H |
H10 |
N |
N |
N |
0 |
6.774 |
-0.08 |
2.225 |
47 |
H11 |
H |
H11 |
N |
N |
N |
0 |
7.198 |
-1.798 |
2.009 |
48 |
H12 |
H |
H12 |
N |
N |
N |
0 |
7.025 |
1.43 |
-0.041 |
49 |
H13 |
H |
H13 |
N |
N |
N |
0 |
7.584 |
0.52 |
-1.468 |
50 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.5 |
-0.765 |
-1.518 |
51 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.104 |
0.971 |
-1.492 |
52 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.745 |
-3.33 |
2.693 |
53 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-6.914 |
-4.487 |
2.657 |
54 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-8.381 |
-4.269 |
0.66 |
55 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-7.605 |
-2.874 |
-1.241 |
56 |
H20 |
H |
H20 |
N |
N |
N |
0 |
8.688 |
-3.321 |
0.459 |
57 |
H21 |
H |
H21 |
N |
N |
N |
0 |
10.189 |
-2.446 |
0.847 |
58 |
H22 |
H |
H22 |
N |
N |
N |
0 |
8.755 |
-2.255 |
1.883 |
59 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-3.673 |
4.541 |
2.665 |
60 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-2.254 |
3.514 |
2.978 |
61 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-2.098 |
5.286 |
3.03 |
HKG : Chemical Bonds
Total Number of Bonds: 65
HKG : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
HKG |
6e0i ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724179549116) |
Bound ligand
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1 |
1 |
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