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CHU : Summary
Code ![](/pdbe/static/images/help.png)
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CHU
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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-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide
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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 H18 F N5 O5 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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471.462 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=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)cc(Oc3ncccn3)cc4)C |
SMILES
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CACTVS |
3.385 |
CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC |
Canonical SMILES
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CACTVS |
3.385 |
CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LMMJFBMMJUMSJS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (33 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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2013-10-01
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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CHU : Atoms of Molecule
Total Number of Atoms: 51
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 |
3.761 |
0.571 |
0.899 |
2 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
2.52 |
1.174 |
0.762 |
3 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
2.257 |
1.965 |
-0.371 |
4 |
C7 |
C |
C7 |
N |
N |
N |
0 |
0.943 |
2.598 |
-0.506 |
5 |
C8 |
C |
C8 |
N |
N |
N |
0 |
0.028 |
2.393 |
0.477 |
6 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-1.337 |
3.024 |
0.382 |
7 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
4.957 |
-3.173 |
-0.532 |
8 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-2.945 |
1.099 |
0.562 |
9 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-2.571 |
2.057 |
-1.588 |
10 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
4.727 |
0.756 |
-0.076 |
11 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
4.462 |
1.544 |
-1.195 |
12 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
3.243 |
2.136 |
-1.35 |
13 |
C9 |
C |
C9 |
N |
N |
N |
0 |
0.36 |
1.589 |
1.587 |
14 |
O10 |
O |
O10 |
N |
N |
N |
0 |
1.566 |
1.012 |
1.704 |
15 |
O11 |
O |
O11 |
N |
N |
N |
0 |
-0.47 |
1.413 |
2.462 |
16 |
C12 |
C |
C12 |
N |
N |
N |
0 |
0.615 |
3.454 |
-1.702 |
17 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-2.304 |
2.04 |
-0.225 |
18 |
O15 |
O |
O15 |
N |
N |
N |
0 |
5.942 |
0.164 |
0.058 |
19 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
6.009 |
-1.184 |
-0.058 |
20 |
N17 |
N |
N17 |
N |
Y |
N |
0 |
7.158 |
-1.795 |
0.183 |
21 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
7.257 |
-3.111 |
0.084 |
22 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
6.143 |
-3.847 |
-0.288 |
23 |
N21 |
N |
N21 |
N |
Y |
N |
0 |
4.925 |
-1.856 |
-0.41 |
24 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-3.832 |
0.207 |
-0.037 |
25 |
N24 |
N |
N24 |
N |
Y |
N |
0 |
-4.06 |
0.257 |
-1.34 |
26 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-3.461 |
1.143 |
-2.114 |
27 |
N27 |
N |
N27 |
N |
N |
N |
0 |
-4.485 |
-0.744 |
0.741 |
28 |
S28 |
S |
S28 |
N |
N |
N |
0 |
-5.54 |
-1.808 |
0.036 |
29 |
N29 |
N |
N29 |
N |
N |
N |
0 |
-4.661 |
-2.763 |
-0.992 |
30 |
C30 |
C |
C30 |
N |
N |
N |
0 |
-3.641 |
-3.669 |
-0.457 |
31 |
O31 |
O |
O31 |
N |
N |
N |
0 |
-6.006 |
-2.658 |
1.075 |
32 |
O32 |
O |
O32 |
N |
N |
N |
0 |
-6.407 |
-1.032 |
-0.78 |
33 |
F33 |
F |
F33 |
N |
N |
N |
0 |
-2.711 |
1.044 |
1.891 |
34 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.975 |
-0.038 |
1.765 |
35 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.68 |
3.301 |
1.38 |
36 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.283 |
3.914 |
-0.244 |
37 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.07 |
-3.716 |
-0.824 |
38 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.087 |
2.779 |
-2.23 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
5.223 |
1.677 |
-1.95 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.043 |
2.746 |
-2.219 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.476 |
3.492 |
-2.369 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.236 |
3.027 |
-2.232 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.367 |
4.462 |
-1.37 |
44 |
H11 |
H |
H11 |
N |
N |
N |
0 |
8.197 |
-3.604 |
0.282 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.198 |
-4.921 |
-0.384 |
46 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.672 |
1.153 |
-3.173 |
47 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.321 |
-0.784 |
1.696 |
48 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.82 |
-2.723 |
-1.947 |
49 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.171 |
-4.211 |
-1.277 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.886 |
-3.092 |
0.077 |
51 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.108 |
-4.378 |
0.227 |
CHU : Chemical Bonds
Total Number of Bonds: 54
CHU : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CHU |
3wig ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724411667646) |
Bound ligand
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1 |
1 |
CHU |
7m0z ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724411667646) |
Bound ligand
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1 |
1 |
CHU |
7mfd ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724411667646) |
Bound ligand
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1 |
1 |
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