|
EOG : Summary
Code
|
EOG
|
One-letter code
|
X
|
Molecule name
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1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
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Systematic names
|
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Formula
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C18 H14 Cl N5 O
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Formal charge
|
0
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Molecular weight
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351.79 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O |
SMILES
|
CACTVS |
3.385 |
CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl |
Canonical SMILES
|
CACTVS |
3.385 |
CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl |
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IUPAC InChI | InChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25) |
IUPAC InChI key | GUTVZXOGCBCORY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (25 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-01-24
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Last modified at
|
2018-08-10
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Status
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Released
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Obsoleted
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Not Assigned
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EOG : Atoms of Molecule
Total Number of Atoms: 39
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
0.704 |
2.536 |
-0.034 |
2 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
0.468 |
1.158 |
0.136 |
3 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-0.831 |
0.678 |
0.152 |
4 |
C7 |
C |
C4 |
N |
N |
N |
0 |
-3.284 |
1.055 |
0.014 |
5 |
C17 |
C |
C5 |
N |
Y |
N |
0 |
0.6 |
-2.03 |
0.553 |
6 |
C20 |
C |
C6 |
N |
Y |
N |
0 |
-1.441 |
-3.895 |
0.72 |
7 |
C21 |
C |
C7 |
N |
Y |
N |
0 |
-0.888 |
-3.588 |
-0.511 |
8 |
C22 |
C |
C8 |
N |
Y |
N |
0 |
0.129 |
-2.659 |
-0.602 |
9 |
C24 |
C |
C9 |
N |
N |
N |
0 |
-5.692 |
1.407 |
-0.118 |
10 |
C19 |
C |
C10 |
N |
Y |
N |
0 |
-0.975 |
-3.279 |
1.868 |
11 |
C18 |
C |
C11 |
N |
Y |
N |
0 |
0.042 |
-2.349 |
1.792 |
12 |
C2 |
C |
C12 |
N |
Y |
N |
0 |
-1.655 |
2.931 |
-0.176 |
13 |
C3 |
C |
C13 |
N |
Y |
N |
0 |
-0.381 |
3.412 |
-0.187 |
14 |
C1 |
C |
C14 |
N |
Y |
N |
0 |
-1.897 |
1.562 |
-0.002 |
15 |
C16 |
C |
C15 |
N |
Y |
N |
0 |
1.69 |
-1.035 |
0.465 |
16 |
C12 |
C |
C16 |
N |
Y |
N |
0 |
2.82 |
0.826 |
0.265 |
17 |
C11 |
C |
C17 |
N |
Y |
N |
0 |
2.996 |
2.217 |
0.097 |
18 |
C25 |
C |
C18 |
N |
N |
N |
0 |
4.388 |
2.794 |
0.08 |
19 |
N15 |
N |
N1 |
N |
Y |
N |
0 |
2.986 |
-1.282 |
0.544 |
20 |
N14 |
N |
N2 |
N |
Y |
N |
0 |
3.651 |
-0.187 |
0.425 |
21 |
N10 |
N |
N3 |
N |
Y |
N |
0 |
1.968 |
3.011 |
-0.044 |
22 |
N13 |
N |
N4 |
N |
Y |
N |
0 |
1.546 |
0.305 |
0.286 |
23 |
N8 |
N |
N5 |
N |
N |
N |
0 |
-4.316 |
1.91 |
-0.134 |
24 |
O9 |
O |
O1 |
N |
N |
N |
0 |
-3.495 |
-0.133 |
0.161 |
25 |
CL3 |
CL |
CL1 |
N |
N |
N |
0 |
0.821 |
-2.274 |
-2.147 |
26 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.017 |
-0.378 |
0.281 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-5.889 |
0.918 |
0.836 |
28 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.236 |
-4.622 |
0.785 |
29 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.257 |
-4.073 |
-1.403 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.825 |
0.69 |
-0.928 |
31 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-6.384 |
2.238 |
-0.251 |
32 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.411 |
-3.524 |
2.825 |
33 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.404 |
-1.87 |
2.689 |
34 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.486 |
3.612 |
-0.294 |
35 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.205 |
4.47 |
-0.314 |
36 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.765 |
2.805 |
-0.943 |
37 |
H12 |
H |
H12 |
N |
N |
N |
0 |
4.365 |
3.812 |
0.469 |
38 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.043 |
2.182 |
0.701 |
39 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-4.147 |
2.858 |
-0.25 |
EOG : Chemical Bonds
Total Number of Bonds: 42
EOG : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EOG |
6c7e |
Bound ligand
|
4 |
1 |
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