|
4GK : Summary
Code
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4GK
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One-letter code
|
X
|
Molecule name
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2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
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Systematic names
|
|
Formula
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C20 H19 N7
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Formal charge
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0
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Molecular weight
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357.412 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C |
SMILES
|
CACTVS |
3.385 |
Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C |
Canonical SMILES
|
CACTVS |
3.385 |
Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C |
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IUPAC InChI | InChI=1S/C20H19N7/c1-12-11-22-13(2)20-23-17(25-27(12)20)8-9-18-24-19-14-5-4-10-21-15(14)6-7-16(19)26(18)3/h4-7,10-11H,8-9H2,1-3H3 |
IUPAC InChI key | BHYRFKDBQRBVEU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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46 (27 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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2015-03-17
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Last modified at
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2015-04-24
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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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|
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4GK : Atoms of Molecule
Total Number of Atoms: 46
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAC |
C |
C1 |
N |
N |
N |
0 |
1.251 |
2.964 |
-0.304 |
2 |
NAZ |
N |
N1 |
N |
Y |
N |
0 |
1.851 |
1.628 |
-0.302 |
3 |
CAW |
C |
C2 |
N |
Y |
N |
0 |
3.188 |
1.331 |
-0.131 |
4 |
CAH |
C |
C3 |
N |
Y |
N |
0 |
4.331 |
2.107 |
0.079 |
5 |
CAG |
C |
C4 |
N |
Y |
N |
0 |
5.557 |
1.544 |
0.217 |
6 |
CAU |
C |
C5 |
N |
Y |
N |
0 |
5.726 |
0.146 |
0.155 |
7 |
NAM |
N |
N2 |
N |
Y |
N |
0 |
6.935 |
-0.406 |
0.291 |
8 |
CAE |
C |
C6 |
N |
Y |
N |
0 |
7.102 |
-1.707 |
0.234 |
9 |
CAD |
C |
C7 |
N |
Y |
N |
0 |
6.034 |
-2.573 |
0.03 |
10 |
CAF |
C |
C8 |
N |
Y |
N |
0 |
4.768 |
-2.07 |
-0.118 |
11 |
CAV |
C |
C9 |
N |
Y |
N |
0 |
4.597 |
-0.682 |
-0.056 |
12 |
CAX |
C |
C10 |
N |
Y |
N |
0 |
3.283 |
-0.063 |
-0.204 |
13 |
NAO |
N |
N3 |
N |
Y |
N |
0 |
2.042 |
-0.54 |
-0.409 |
14 |
CAT |
C |
C11 |
N |
Y |
N |
0 |
1.195 |
0.449 |
-0.463 |
15 |
CAK |
C |
C12 |
N |
N |
N |
0 |
-0.29 |
0.307 |
-0.679 |
16 |
CAJ |
C |
C13 |
N |
N |
N |
0 |
-0.992 |
0.165 |
0.673 |
17 |
CAS |
C |
C14 |
N |
Y |
N |
0 |
-2.476 |
0.023 |
0.456 |
18 |
NAN |
N |
N4 |
N |
Y |
N |
0 |
-3.117 |
-1.124 |
0.291 |
19 |
NAP |
N |
N5 |
N |
Y |
N |
0 |
-3.333 |
1.019 |
0.407 |
20 |
NBA |
N |
N6 |
N |
Y |
N |
0 |
-4.597 |
0.461 |
0.191 |
21 |
CAQ |
C |
C15 |
N |
Y |
N |
0 |
-5.851 |
0.97 |
0.05 |
22 |
CAA |
C |
C16 |
N |
N |
N |
0 |
-6.076 |
2.459 |
0.12 |
23 |
CAY |
C |
C17 |
N |
Y |
N |
0 |
-4.412 |
-0.894 |
0.125 |
24 |
CAR |
C |
C18 |
N |
Y |
N |
0 |
-5.529 |
-1.722 |
-0.09 |
25 |
CAB |
C |
C19 |
N |
N |
N |
0 |
-5.359 |
-3.217 |
-0.167 |
26 |
NAL |
N |
N7 |
N |
Y |
N |
0 |
-6.72 |
-1.186 |
-0.221 |
27 |
CAI |
C |
C20 |
N |
Y |
N |
0 |
-6.895 |
0.134 |
-0.153 |
28 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.246 |
3.359 |
-1.32 |
29 |
H2 |
H |
H2 |
N |
N |
N |
0 |
0.228 |
2.904 |
0.067 |
30 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.833 |
3.625 |
0.339 |
31 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.236 |
3.181 |
0.132 |
32 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.417 |
2.177 |
0.378 |
33 |
H6 |
H |
H6 |
N |
N |
N |
0 |
8.095 |
-2.115 |
0.349 |
34 |
H7 |
H |
H7 |
N |
N |
N |
0 |
6.201 |
-3.639 |
-0.013 |
35 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.926 |
-2.727 |
-0.277 |
36 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.668 |
1.191 |
-1.194 |
37 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.486 |
-0.577 |
-1.285 |
38 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.613 |
-0.719 |
1.187 |
39 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.796 |
1.05 |
1.279 |
40 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.987 |
2.886 |
-0.878 |
41 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-7.072 |
2.658 |
0.514 |
42 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.329 |
2.908 |
0.775 |
43 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-5.462 |
-3.647 |
0.829 |
44 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-6.122 |
-3.636 |
-0.824 |
45 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.371 |
-3.451 |
-0.564 |
46 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-7.889 |
0.544 |
-0.265 |
4GK : Chemical Bonds
Total Number of Bonds: 50
4GK : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
4GK |
4ys7 |
Bound ligand
|
2 |
1 |
|