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HLJ : Summary
Code ![](/pdbe/static/images/help.png)
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HLJ
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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-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
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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 H22 Cl2 F N5 O
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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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498.379 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 |
N(Cc1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3\C(=N)N(C)C=C3)c4 |
SMILES
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CACTVS |
3.385 |
CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(ccc(n1)F)c2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)CN4C=CN(C4=N)C |
Canonical SMILES
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CACTVS |
3.385 |
CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
[H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)c4ccc(nc4C)F)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZPVQIJIWGMKMQN-XLVZBRSZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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56 (34 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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2018-07-11
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Last modified at ![](/pdbe/static/images/help.png)
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2019-03-08
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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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HLJ : Atoms of Molecule
Total Number of Atoms: 56
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-1.202 |
-1.68 |
-0.307 |
2 |
N3 |
N |
N2 |
N |
N |
N |
0 |
5.554 |
-1.042 |
-0.399 |
3 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-4.422 |
-1.602 |
-0.737 |
4 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-5.619 |
-1.043 |
-0.329 |
5 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-5.931 |
-0.984 |
1.019 |
6 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
-5.045 |
-1.485 |
1.956 |
7 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
-3.849 |
-2.043 |
1.546 |
8 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
0.783 |
0.364 |
-0.417 |
9 |
C13 |
C |
C7 |
N |
Y |
N |
0 |
0.347 |
3.38 |
-0.703 |
10 |
C15 |
C |
C8 |
N |
Y |
N |
0 |
0.782 |
5.324 |
0.458 |
11 |
C17 |
C |
C9 |
N |
Y |
N |
0 |
2.239 |
3.457 |
0.778 |
12 |
C20 |
C |
C10 |
N |
N |
N |
0 |
4.777 |
-0.675 |
-1.586 |
13 |
C21 |
C |
C11 |
N |
N |
N |
0 |
5.672 |
-2.299 |
0.132 |
14 |
C22 |
C |
C12 |
N |
N |
N |
0 |
6.878 |
-3.309 |
2.11 |
15 |
C24 |
C |
C13 |
N |
N |
N |
0 |
6.306 |
-0.177 |
0.386 |
16 |
C1 |
C |
C14 |
N |
N |
N |
0 |
0.053 |
-2.001 |
-0.679 |
17 |
C11 |
C |
C15 |
N |
Y |
N |
0 |
1.771 |
1.341 |
-0.474 |
18 |
C12 |
C |
C16 |
N |
Y |
N |
0 |
1.446 |
2.747 |
-0.129 |
19 |
C14 |
C |
C17 |
N |
N |
N |
0 |
-0.519 |
2.629 |
-1.682 |
20 |
C16 |
C |
C18 |
N |
Y |
N |
0 |
1.895 |
4.766 |
1.067 |
21 |
C18 |
C |
C19 |
N |
Y |
N |
0 |
3.068 |
0.997 |
-0.854 |
22 |
C19 |
C |
C20 |
N |
Y |
N |
0 |
3.374 |
-0.311 |
-1.175 |
23 |
C2 |
C |
C21 |
N |
N |
N |
0 |
-2.235 |
-2.717 |
-0.245 |
24 |
C23 |
C |
C22 |
N |
N |
N |
0 |
6.862 |
-0.875 |
1.367 |
25 |
C25 |
C |
C23 |
N |
Y |
N |
0 |
2.398 |
-1.287 |
-1.121 |
26 |
C3 |
C |
C24 |
N |
Y |
N |
0 |
-3.537 |
-2.102 |
0.201 |
27 |
C9 |
C |
C25 |
N |
Y |
N |
0 |
1.096 |
-0.955 |
-0.742 |
28 |
F1 |
F |
F1 |
N |
N |
N |
0 |
0.441 |
6.601 |
0.737 |
29 |
N2 |
N |
N3 |
N |
Y |
N |
0 |
0.053 |
4.627 |
-0.394 |
30 |
N4 |
N |
N4 |
N |
N |
N |
0 |
6.482 |
-2.205 |
1.232 |
31 |
N5 |
N |
N5 |
N |
N |
N |
0 |
5.112 |
-3.391 |
-0.328 |
32 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.328 |
-3.151 |
-0.962 |
33 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
-6.73 |
-0.414 |
-1.506 |
34 |
CL2 |
CL |
CL2 |
N |
N |
N |
0 |
-7.433 |
-0.282 |
1.533 |
35 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.42 |
-0.763 |
-0.077 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.18 |
-1.652 |
-1.788 |
37 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.288 |
-1.439 |
3.007 |
38 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.157 |
-2.434 |
2.277 |
39 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.221 |
0.625 |
-0.118 |
40 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.099 |
2.996 |
1.241 |
41 |
H7 |
H |
H7 |
N |
N |
N |
0 |
5.245 |
0.178 |
-2.076 |
42 |
H11 |
H |
H11 |
N |
N |
N |
0 |
7.414 |
-4.06 |
1.53 |
43 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.747 |
-1.519 |
-2.275 |
44 |
H9 |
H |
H9 |
N |
N |
N |
0 |
7.527 |
-2.93 |
2.9 |
45 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.989 |
-3.757 |
2.553 |
46 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.42 |
0.885 |
0.225 |
47 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.32 |
2.122 |
-1.144 |
48 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.95 |
3.33 |
-2.398 |
49 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.086 |
1.894 |
-2.212 |
50 |
H16 |
H |
H16 |
N |
N |
N |
0 |
2.485 |
5.344 |
1.763 |
51 |
H17 |
H |
H17 |
N |
N |
N |
0 |
3.836 |
1.756 |
-0.899 |
52 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-2.363 |
-3.162 |
-1.231 |
53 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-1.935 |
-3.487 |
0.466 |
54 |
H20 |
H |
H20 |
N |
N |
N |
0 |
7.503 |
-0.477 |
2.14 |
55 |
H21 |
H |
H21 |
N |
N |
N |
0 |
2.643 |
-2.308 |
-1.374 |
56 |
H22 |
H |
H22 |
N |
N |
N |
0 |
4.551 |
-3.352 |
-1.118 |
HLJ : Chemical Bonds
Total Number of Bonds: 59
HLJ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
HLJ |
6e23 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724380965179) |
Bound ligand
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2 |
1 |
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