Chemical Components in the PDB

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EVL : Summary

Code

EVL

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{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

Formula

C28 H39 N9 O3 S

Formal charge

0

Molecular weight

581.733 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
SMILES OpenEye OEToolkits 2.0.7 CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C
Canonical SMILES CACTVS 3.385 CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C

IUPAC InChI

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

YJUANBRSJHPDHJ-UHFFFAOYSA-N
EVL

wwPDB Information

Atom count

80 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-05

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 N17 C N doub 1.32 N Y
2 C18 N14 C N sing 1.32 N Y
3 N17 C13 N C sing 1.33 N Y
4 O11 S8 O S doub 1.42 N N
5 N14 C15 N C doub 1.33 N Y
6 C13 N7 C N sing 1.38 N N
7 C13 N16 C N doub 1.33 N Y
8 N7 C5 N C sing 1.4 N N
9 O12 S8 O S doub 1.42 N N
10 S8 N9 S N sing 1.66 N N
11 S8 C4 S C sing 1.76 N N
12 C15 N16 C N sing 1.33 N Y
13 C15 N19 C N sing 1.38 N N
14 C5 C4 C C doub 1.39 N Y
15 C5 C6 C C sing 1.39 N Y
16 N9 C10 N C sing 1.47 N N
17 C4 C3 C C sing 1.38 N Y
18 C10 C41 C C sing 1.53 N N
19 N19 C20 N C sing 1.4 N N
20 C6 C1 C C doub 1.38 N Y
21 C3 C2 C C doub 1.38 N Y
22 C20 C21 C C doub 1.39 N Y
23 C20 C25 C C sing 1.39 N Y
24 C1 C2 C C sing 1.38 N Y
25 C21 C22 C C sing 1.38 N Y
26 C25 C24 C C doub 1.38 N Y
27 C22 O39 C O sing 1.36 N N
28 C22 C23 C C doub 1.39 N Y
29 C24 C23 C C sing 1.39 N Y
30 O39 C40 O C sing 1.43 N N
31 C23 N26 C N sing 1.4 N N
32 N26 C31 N C sing 1.47 N N
33 N26 C27 N C sing 1.47 N N
34 C31 C30 C C sing 1.53 N N
35 C27 C28 C C sing 1.53 N N
36 C28 C29 C C sing 1.53 N N
37 C30 C29 C C sing 1.53 N N
38 C29 N32 C N sing 1.47 N N
39 N32 C37 N C sing 1.47 N N
40 N32 C33 N C sing 1.47 N N
41 C37 C36 C C sing 1.53 N N
42 C33 C34 C C sing 1.53 N N
43 C36 N35 C N sing 1.47 N N
44 C34 N35 C N sing 1.47 N N
45 N35 C38 N C sing 1.47 N N
46 C1 H1 C H sing 1.08 N N
47 C2 H2 C H sing 1.08 N N
48 C24 H3 C H sing 1.08 N N
49 C6 H4 C H sing 1.08 N N
50 C25 H5 C H sing 1.08 N N
51 C3 H6 C H sing 1.08 N N
52 C21 H7 C H sing 1.08 N N
53 C18 H8 C H sing 1.08 N N
54 C28 H9 C H sing 1.09 N N
55 C28 H10 C H sing 1.09 N N
56 C30 H11 C H sing 1.09 N N
57 C30 H12 C H sing 1.09 N N
58 C27 H13 C H sing 1.09 N N
59 C27 H14 C H sing 1.09 N N
60 C31 H15 C H sing 1.09 N N
61 C31 H16 C H sing 1.09 N N
62 C33 H17 C H sing 1.09 N N
63 C33 H18 C H sing 1.09 N N
64 C37 H19 C H sing 1.09 N N
65 C37 H20 C H sing 1.09 N N
66 C34 H21 C H sing 1.09 N N
67 C34 H22 C H sing 1.09 N N
68 C36 H23 C H sing 1.09 N N
69 C36 H24 C H sing 1.09 N N
70 C29 H25 C H sing 1.09 N N
71 C41 H26 C H sing 1.09 N N
72 C41 H27 C H sing 1.09 N N
73 C41 H28 C H sing 1.09 N N
74 C38 H29 C H sing 1.09 N N
75 C38 H30 C H sing 1.09 N N
76 C38 H31 C H sing 1.09 N N
77 C40 H32 C H sing 1.09 N N
78 C40 H33 C H sing 1.09 N N
79 C40 H34 C H sing 1.09 N N
80 C10 H35 C H sing 1.09 N N
81 C10 H36 C H sing 1.09 N N
82 N19 H39 N H sing 0.97 N N
83 N7 H40 N H sing 0.97 N N
84 N9 H41 N H sing 0.97 N N



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 Bound ligand 2 1