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EVL : Summary
Code ![](/pdbe/static/images/help.png)
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EVL
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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-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
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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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C28 H39 N9 O3 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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581.733 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C |
Canonical SMILES
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CACTVS |
3.385 |
CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H39N9O3S/c1-4-31-41(38,39)26-8-6-5-7-23(26)33-28-30-20-29-27(34-28)32-21-9-10-24(25(19-21)40-3)37-13-11-22(12-14-37)36-17-15-35(2)16-18-36/h5-10,19-20,22,31H,4,11-18H2,1-3H3,(H2,29,30,32,33,34) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YJUANBRSJHPDHJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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80 (41 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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2020-02-05
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Last modified at ![](/pdbe/static/images/help.png)
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2020-04-03
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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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EVL : Atoms of Molecule
Total Number of Atoms: 80
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-5.921 |
2.684 |
2.43 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-7.101 |
3.038 |
1.801 |
3 |
C24 |
C |
C3 |
N |
Y |
N |
0 |
2.921 |
-0.627 |
-0.158 |
4 |
C6 |
C |
C4 |
N |
Y |
N |
0 |
-5.126 |
1.688 |
1.898 |
5 |
C25 |
C |
C5 |
N |
Y |
N |
0 |
1.545 |
-0.696 |
-0.273 |
6 |
C3 |
C |
C6 |
N |
Y |
N |
0 |
-7.492 |
2.391 |
0.644 |
7 |
C21 |
C |
C7 |
N |
Y |
N |
0 |
1.63 |
-3.072 |
0.088 |
8 |
C18 |
C |
C8 |
N |
Y |
N |
0 |
-1.464 |
1.135 |
1.145 |
9 |
C23 |
C |
C9 |
N |
Y |
N |
0 |
3.656 |
-1.778 |
0.079 |
10 |
C20 |
C |
C10 |
N |
Y |
N |
0 |
0.897 |
-1.918 |
-0.149 |
11 |
C5 |
C |
C11 |
N |
Y |
N |
0 |
-5.513 |
1.041 |
0.732 |
12 |
C22 |
C |
C12 |
N |
Y |
N |
0 |
3.008 |
-3.004 |
0.208 |
13 |
C4 |
C |
C13 |
N |
Y |
N |
0 |
-6.704 |
1.39 |
0.11 |
14 |
C15 |
C |
C14 |
N |
Y |
N |
0 |
-1.28 |
-0.929 |
0.152 |
15 |
C13 |
C |
C15 |
N |
Y |
N |
0 |
-3.344 |
0.057 |
0.38 |
16 |
C28 |
C |
C16 |
N |
N |
N |
0 |
7.183 |
-1.352 |
-0.966 |
17 |
C30 |
C |
C17 |
N |
N |
N |
0 |
6.969 |
-0.891 |
1.477 |
18 |
C27 |
C |
C18 |
N |
N |
N |
0 |
5.659 |
-1.277 |
-1.077 |
19 |
C31 |
C |
C19 |
N |
N |
N |
0 |
5.45 |
-0.829 |
1.295 |
20 |
C33 |
C |
C20 |
N |
N |
N |
0 |
7.732 |
1.839 |
0.964 |
21 |
C37 |
C |
C21 |
N |
N |
N |
0 |
7.851 |
1.368 |
-1.407 |
22 |
C34 |
C |
C22 |
N |
N |
N |
0 |
7.271 |
3.266 |
0.658 |
23 |
C36 |
C |
C23 |
N |
N |
N |
0 |
7.391 |
2.795 |
-1.714 |
24 |
C29 |
C |
C24 |
N |
N |
N |
0 |
7.652 |
-0.45 |
0.18 |
25 |
C41 |
C |
C25 |
N |
N |
N |
0 |
-8.839 |
-2.871 |
-0.175 |
26 |
C38 |
C |
C26 |
N |
N |
N |
0 |
7.471 |
5.085 |
-0.929 |
27 |
C40 |
C |
C27 |
N |
N |
N |
0 |
2.997 |
-5.358 |
0.551 |
28 |
C10 |
C |
C28 |
N |
N |
N |
0 |
-8.528 |
-1.379 |
-0.045 |
29 |
N14 |
N |
N1 |
N |
Y |
N |
0 |
-0.716 |
0.123 |
0.741 |
30 |
N17 |
N |
N2 |
N |
Y |
N |
0 |
-2.773 |
1.106 |
0.968 |
31 |
N16 |
N |
N3 |
N |
Y |
N |
0 |
-2.596 |
-0.962 |
-0.028 |
32 |
N26 |
N |
N4 |
N |
N |
N |
0 |
5.053 |
-1.709 |
0.189 |
33 |
N32 |
N |
N5 |
N |
N |
N |
0 |
7.294 |
0.943 |
-0.115 |
34 |
N35 |
N |
N6 |
N |
N |
N |
0 |
7.828 |
3.691 |
-0.634 |
35 |
N19 |
N |
N7 |
N |
N |
N |
0 |
-0.497 |
-1.986 |
-0.271 |
36 |
N7 |
N |
N8 |
N |
N |
N |
0 |
-4.713 |
0.027 |
0.195 |
37 |
N9 |
N |
N9 |
N |
N |
N |
0 |
-7.463 |
-1.019 |
-0.985 |
38 |
O11 |
O |
O1 |
N |
N |
N |
0 |
-8.465 |
1.112 |
-1.723 |
39 |
O12 |
O |
O2 |
N |
N |
N |
0 |
-6.075 |
0.593 |
-2.237 |
40 |
O39 |
O |
O3 |
N |
N |
N |
0 |
3.727 |
-4.135 |
0.441 |
41 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.424 |
0.324 |
-0.258 |
42 |
S8 |
S |
S1 |
N |
N |
N |
0 |
-7.2 |
0.571 |
-1.369 |
43 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-5.618 |
3.192 |
3.334 |
44 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-7.72 |
3.82 |
2.217 |
45 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.204 |
1.413 |
2.389 |
46 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.005 |
1.986 |
1.627 |
47 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.974 |
0.202 |
-0.458 |
48 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-8.415 |
2.669 |
0.156 |
49 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.126 |
-4.023 |
0.18 |
50 |
H9 |
H |
H9 |
N |
N |
N |
0 |
7.483 |
-2.381 |
-0.765 |
51 |
H10 |
H |
H10 |
N |
N |
N |
0 |
7.634 |
-1.018 |
-1.9 |
52 |
H11 |
H |
H11 |
N |
N |
N |
0 |
7.265 |
-0.226 |
2.289 |
53 |
H12 |
H |
H12 |
N |
N |
N |
0 |
7.266 |
-1.912 |
1.717 |
54 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.361 |
-0.251 |
-1.291 |
55 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.321 |
-1.929 |
-1.882 |
56 |
H15 |
H |
H15 |
N |
N |
N |
0 |
4.961 |
-1.155 |
2.213 |
57 |
H16 |
H |
H16 |
N |
N |
N |
0 |
5.153 |
0.195 |
1.07 |
58 |
H19 |
H |
H19 |
N |
N |
N |
0 |
7.503 |
0.697 |
-2.192 |
59 |
H17 |
H |
H17 |
N |
N |
N |
0 |
8.819 |
1.816 |
1.038 |
60 |
H18 |
H |
H18 |
N |
N |
N |
0 |
7.296 |
1.512 |
1.908 |
61 |
H20 |
H |
H20 |
N |
N |
N |
0 |
8.94 |
1.339 |
-1.361 |
62 |
H21 |
H |
H21 |
N |
N |
N |
0 |
6.182 |
3.295 |
0.611 |
63 |
H22 |
H |
H22 |
N |
N |
N |
0 |
7.62 |
3.938 |
1.443 |
64 |
H23 |
H |
H23 |
N |
N |
N |
0 |
7.827 |
3.123 |
-2.657 |
65 |
H24 |
H |
H24 |
N |
N |
N |
0 |
6.304 |
2.819 |
-1.787 |
66 |
H25 |
H |
H25 |
N |
N |
N |
0 |
8.733 |
-0.534 |
0.29 |
67 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-7.944 |
-3.45 |
0.051 |
68 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-9.631 |
-3.139 |
0.524 |
69 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-9.164 |
-3.087 |
-1.193 |
70 |
H29 |
H |
H29 |
N |
N |
N |
0 |
7.865 |
5.735 |
-0.147 |
71 |
H30 |
H |
H30 |
N |
N |
N |
0 |
7.896 |
5.374 |
-1.89 |
72 |
H31 |
H |
H31 |
N |
N |
N |
0 |
6.385 |
5.181 |
-0.968 |
73 |
H32 |
H |
H32 |
N |
N |
N |
0 |
2.29 |
-5.286 |
1.378 |
74 |
H33 |
H |
H33 |
N |
N |
N |
0 |
2.455 |
-5.542 |
-0.376 |
75 |
H34 |
H |
H34 |
N |
N |
N |
0 |
3.69 |
-6.179 |
0.737 |
76 |
H35 |
H |
H35 |
N |
N |
N |
0 |
-9.423 |
-0.8 |
-0.271 |
77 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-8.202 |
-1.163 |
0.972 |
78 |
H39 |
H |
H37 |
N |
N |
N |
0 |
-0.913 |
-2.775 |
-0.652 |
79 |
H40 |
H |
H38 |
N |
N |
N |
0 |
-5.119 |
-0.696 |
-0.308 |
80 |
H41 |
H |
H39 |
N |
N |
N |
0 |
-6.912 |
-1.711 |
-1.382 |
EVL : Chemical Bonds
Total Number of Bonds: 84
EVL : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EVL |
6lvl ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725975433423) |
Bound ligand
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2 |
1 |
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