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EI9 : Summary
Code
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EI9
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One-letter code
|
X
|
Molecule name
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3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
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Systematic names
|
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Formula
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C21 H16 F N3 O5 S2
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Formal charge
|
0
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Molecular weight
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473.497 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O |
SMILES
|
CACTVS |
3.385 |
F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4 |
Canonical SMILES
|
CACTVS |
3.385 |
F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4 |
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IUPAC InChI | InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26) |
IUPAC InChI key | YZXHBGDGBOTODO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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48 (32 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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2019-08-20
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Last modified at
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2019-10-18
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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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EI9 : Atoms of Molecule
Total Number of Atoms: 48
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
3.069 |
3.134 |
1.355 |
2 |
C10 |
C |
C2 |
N |
Y |
N |
0 |
2.749 |
-2.886 |
1.341 |
3 |
C11 |
C |
C3 |
N |
Y |
N |
0 |
3.51 |
-4.033 |
1.219 |
4 |
C12 |
C |
C4 |
N |
Y |
N |
0 |
1.742 |
-5.185 |
0.294 |
5 |
C13 |
C |
C5 |
N |
Y |
N |
0 |
0.922 |
-4.076 |
0.38 |
6 |
C14 |
C |
C6 |
N |
Y |
N |
0 |
-1.65 |
0.201 |
-1.172 |
7 |
C15 |
C |
C7 |
N |
Y |
N |
0 |
-1.495 |
1.438 |
-1.769 |
8 |
C16 |
C |
C8 |
N |
Y |
N |
0 |
-2.458 |
2.414 |
-1.597 |
9 |
C17 |
C |
C9 |
N |
Y |
N |
0 |
-3.577 |
2.154 |
-0.828 |
10 |
C18 |
C |
C10 |
N |
Y |
N |
0 |
-3.732 |
0.917 |
-0.23 |
11 |
C19 |
C |
C11 |
N |
Y |
N |
0 |
-2.768 |
-0.059 |
-0.402 |
12 |
C5 |
C |
C17 |
N |
Y |
N |
0 |
3.684 |
0.773 |
-1.503 |
13 |
C2 |
C |
C12 |
N |
N |
N |
0 |
4.995 |
3.822 |
0.144 |
14 |
C20 |
C |
C13 |
N |
Y |
N |
0 |
1.846 |
1.093 |
0.582 |
15 |
C21 |
C |
C14 |
N |
Y |
N |
0 |
2.893 |
2.001 |
0.439 |
16 |
C3 |
C |
C15 |
N |
N |
N |
0 |
4.912 |
2.811 |
-0.735 |
17 |
C4 |
C |
C16 |
N |
Y |
N |
0 |
3.823 |
1.839 |
-0.614 |
18 |
C6 |
C |
C18 |
N |
Y |
N |
0 |
2.652 |
-0.108 |
-1.35 |
19 |
C7 |
C |
C19 |
N |
Y |
N |
0 |
1.73 |
0.044 |
-0.314 |
20 |
C8 |
C |
C20 |
N |
N |
N |
0 |
0.564 |
-1.674 |
1.04 |
21 |
C9 |
C |
C21 |
N |
Y |
N |
0 |
1.429 |
-2.902 |
0.918 |
22 |
N1 |
N |
N1 |
N |
N |
N |
0 |
4.099 |
3.982 |
1.164 |
23 |
N2 |
N |
N2 |
N |
N |
N |
0 |
0.682 |
-0.87 |
-0.179 |
24 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
2.993 |
-5.134 |
0.707 |
25 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.29 |
3.309 |
2.275 |
26 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.074 |
-2.29 |
-1.173 |
27 |
O3 |
O |
O3 |
N |
N |
N |
0 |
0.252 |
-0.729 |
-2.605 |
28 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-5.373 |
1.74 |
1.55 |
29 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-6.138 |
0.057 |
-0.132 |
30 |
S1 |
S |
S1 |
N |
N |
N |
0 |
-0.426 |
-1.046 |
-1.397 |
31 |
S2 |
S |
S2 |
N |
N |
N |
0 |
-5.157 |
0.585 |
0.75 |
32 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.176 |
-1.989 |
1.765 |
33 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.539 |
-4.029 |
1.545 |
34 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.355 |
-6.103 |
-0.123 |
35 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.099 |
-4.122 |
0.033 |
36 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.621 |
1.642 |
-2.37 |
37 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.337 |
3.381 |
-2.064 |
38 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.329 |
2.917 |
-0.693 |
39 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.89 |
-1.026 |
0.064 |
40 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.8 |
4.535 |
0.043 |
41 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.13 |
1.207 |
1.383 |
42 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.639 |
2.718 |
-1.528 |
43 |
H13 |
H |
H13 |
N |
N |
N |
0 |
4.391 |
0.645 |
-2.31 |
44 |
H14 |
H |
H14 |
N |
N |
N |
0 |
2.546 |
-0.932 |
-2.041 |
45 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.475 |
-1.973 |
1.179 |
46 |
H16 |
H |
H16 |
N |
N |
N |
0 |
0.89 |
-1.084 |
1.897 |
47 |
F1 |
F |
F1 |
N |
N |
Y |
0 |
-4.772 |
-0.604 |
1.765 |
48 |
H12 |
H |
H12 |
N |
N |
Y |
0 |
4.208 |
4.731 |
1.77 |
EI9 : Chemical Bonds
Total Number of Bonds: 51
EI9 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EI9 |
6u09 |
Bound ligand
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4 |
1 |
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