Chemical Components in the PDB

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82J : Summary

Code

82J

One-letter code

X

Molecule name

3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
OpenEye OEToolkits 2.0.6 3-[[(2~{R})-17-ethyl-4-methyl-3,12-bis(oxidanylidene)-7-propan-2-ylsulfonyl-13-oxa-4,11-diazatricyclo[14.2.2.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-yl]amino]benzamide

Formula

C31 H36 N4 O6 S

Formal charge

0

Molecular weight

592.706 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(cc4C(Nc1cc(ccc1)C(=O)N)C(N(Cc2cc(ccc2S(=O)(C(C)C)=O)NC(OCCc3cc4)=O)C)=O)CC
SMILES CACTVS 3.385 CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[CH]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C
SMILES OpenEye OEToolkits 2.0.6 CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C
Canonical SMILES CACTVS 3.385 CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[C@@H]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C

IUPAC InChI

InChI=1S/C31H36N4O6S/c1-5-20-15-22-10-9-21(20)13-14-41-31(38)34-26-11-12-27(42(39,40)19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1

IUPAC InChI key

KZSYSYPLRUUKEU-MUUNZHRXSA-N
82J

wwPDB Information

Atom count

78 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-15

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned



82J : Atoms of Molecule

Total Number of Atoms: 78
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N Y N 0 -0.568 3.906 0.94
2 C18 C C2 N Y N 0 2.459 -1.124 -0.364
3 C17 C C3 N N N 0 1.223 -1.877 0.054
4 C19 C C4 N Y N 0 3.625 -1.837 -0.594
5 C20 C C5 N Y N 0 4.774 -1.182 -0.993
6 C21 C C6 N Y N 0 4.764 0.184 -1.165
7 C22 C C7 N Y N 0 3.603 0.915 -0.921
8 C23 C C8 N Y N 0 2.45 0.248 -0.529
9 C11 C C9 N Y N 0 -0.257 3.322 -1.359
10 C12 C C10 N Y N 0 -0.104 4.225 -0.32
11 C34 C C11 N N N 0 -1.686 5.832 2.033
12 C1 C C12 N Y N 0 -5.985 -2.462 0.939
13 C2 C C13 N Y N 0 -6.208 -1.701 -0.21
14 C3 C C14 N Y N 0 -5.236 -0.799 -0.643
15 C4 C C15 N Y N 0 -4.055 -0.665 0.071
16 C5 C C16 N Y N 0 -3.843 -1.427 1.214
17 C6 C C17 N Y N 0 -4.809 -2.317 1.645
18 N7 N N1 N N N 0 -3.078 0.237 -0.358
19 C8 C C18 R N N 0 -1.827 0.379 0.398
20 C9 C C19 N N N 0 -0.823 -0.64 -0.098
21 C10 C C20 N Y N 0 -0.828 2.087 -1.126
22 C14 C C21 N Y N 0 -1.136 2.664 1.175
23 O15 O O1 N N N 0 -0.978 -1.171 -1.183
24 N16 N N2 N N N 0 0.255 -0.953 0.688
25 N24 N N3 N N N 0 3.654 2.3 -1.118
26 C25 C C22 N N N 0 0.606 5.523 -0.592
27 C26 C C23 N N N 0 2.8 3.14 -0.486
28 O27 O O2 N N N 0 2.773 4.421 -0.903
29 O28 O O3 N N N 0 2.102 2.766 0.435
30 C29 C C24 N N N 0 2.061 5.414 -0.137
31 C30 C C25 N N N 0 -0.479 4.891 2.077
32 C31 C C26 N N N 0 -7.47 -1.85 -0.966
33 N32 N N4 N N N 0 -8.407 -2.723 -0.547
34 O33 O O4 N N N 0 -7.661 -1.186 -1.966
35 C35 C C27 N N N 0 0.447 -0.448 2.051
36 S36 S S1 N N N 0 3.644 -3.585 -0.378
37 O37 O O5 N N N 0 4.935 -3.979 -0.823
38 C38 C C28 N N N 0 3.489 -3.822 1.414
39 C39 C C29 N N N 0 3.623 -5.31 1.745
40 C40 C C30 N N N 0 4.591 -3.039 2.129
41 O41 O O6 N N N 0 2.472 -4.033 -1.044
42 C42 C C31 N Y N 0 -1.246 1.749 0.148
43 H53 H H1 N N N 0 0.769 -2.346 -0.818
44 H52 H H2 N N N 0 1.495 -2.652 0.774
45 H50 H H6 N N N 0 0.07 3.591 -2.353
46 H54 H H3 N N N 0 5.681 -1.743 -1.169
47 H55 H H4 N N N 0 5.66 0.695 -1.487
48 H56 H H5 N N N 0 1.538 0.804 -0.365
49 H66 H H7 N N N 0 -1.692 6.37 1.085
50 H67 H H8 N N N 0 -2.603 5.251 2.127
51 H68 H H9 N N N 0 -1.621 6.544 2.855
52 H43 H H10 N N N 0 -6.736 -3.161 1.277
53 H44 H H11 N N N 0 -5.402 -0.208 -1.531
54 H45 H H12 N N N 0 -2.922 -1.321 1.768
55 H46 H H13 N N N 0 -4.639 -2.907 2.534
56 H47 H H14 N N N 0 -3.225 0.769 -1.156
57 H48 H H15 N N N 0 -2.031 0.243 1.455
58 H49 H H16 N N N 0 -0.95 1.386 -1.939
59 H51 H H17 N N N 0 -1.49 2.416 2.165
60 H57 H H18 N N N 0 4.325 2.671 -1.726
61 H58 H H19 N N N 0 0.584 5.719 -1.669
62 H59 H H20 N N N 0 0.113 6.346 -0.081
63 H61 H H21 N N N 0 2.548 6.384 -0.271
64 H60 H H22 N N N 0 2.098 5.15 0.92
65 H63 H H23 N N N 0 -0.473 4.353 3.025
66 H70 H H27 N N N 0 1.018 0.48 2.017
67 H62 H H24 N N N 0 0.438 5.472 1.984
68 H64 H H25 N N N 0 -8.254 -3.252 0.252
69 H65 H H26 N N N 0 -9.235 -2.821 -1.042
70 H69 H H28 N N N 0 -0.524 -0.261 2.51
71 H71 H H29 N N N 0 0.99 -1.187 2.639
72 H72 H H30 N N N 0 2.515 -3.462 1.745
73 H73 H H31 N N N 0 4.597 -5.669 1.414
74 H75 H H32 N N N 0 3.53 -5.452 2.822
75 H74 H H33 N N N 0 2.837 -5.868 1.235
76 H77 H H34 N N N 0 4.498 -3.181 3.206
77 H78 H H35 N N N 0 5.566 -3.398 1.798
78 H76 H H36 N N N 0 4.496 -1.979 1.893



82J : Chemical Bonds

Total Number of Bonds: 81
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C40 C38 C C sing 1.53 N N
2 O41 S36 O S doub 1.42 N N
3 C38 S36 C S sing 1.81 N N
4 C38 C39 C C sing 1.53 N N
5 C20 C21 C C doub 1.38 N Y
6 C20 C19 C C sing 1.38 N Y
7 S36 C19 S C sing 1.76 N N
8 S36 O37 S O doub 1.42 N N
9 C21 C22 C C sing 1.39 N Y
10 C19 C18 C C doub 1.39 N Y
11 C22 N24 C N sing 1.4 N N
12 C22 C23 C C doub 1.39 N Y
13 C18 C23 C C sing 1.38 N Y
14 C18 C17 C C sing 1.51 N N
15 N24 C26 N C sing 1.35 N N
16 C30 C34 C C sing 1.53 N N
17 C30 C13 C C sing 1.51 N N
18 C17 N16 C N sing 1.48 N N
19 O15 C9 O C doub 1.22 N N
20 C26 O27 C O sing 1.35 N N
21 C26 O28 C O doub 1.21 N N
22 O27 C29 O C sing 1.44 N N
23 C13 C14 C C doub 1.39 N Y
24 C13 C12 C C sing 1.38 N Y
25 C9 N16 C N sing 1.37 N N
26 C9 C8 C C sing 1.51 N N
27 C14 C42 C C sing 1.38 N Y
28 N16 C35 N C sing 1.47 N N
29 C29 C25 C C sing 1.53 N N
30 C25 C12 C C sing 1.5 N N
31 C12 C11 C C doub 1.39 N Y
32 N7 C8 N C sing 1.47 N N
33 N7 C4 N C sing 1.4 N N
34 C8 C42 C C sing 1.51 N N
35 C42 C10 C C doub 1.38 N Y
36 C5 C4 C C doub 1.39 N Y
37 C5 C6 C C sing 1.38 N Y
38 C4 C3 C C sing 1.39 N Y
39 C11 C10 C C sing 1.38 N Y
40 C6 C1 C C doub 1.38 N Y
41 C3 C2 C C doub 1.39 N Y
42 C1 C2 C C sing 1.4 N Y
43 C2 C31 C C sing 1.48 N N
44 C31 O33 C O doub 1.22 N N
45 C31 N32 C N sing 1.35 N N
46 C17 H53 C H sing 1.09 N N
47 C17 H52 C H sing 1.09 N N
48 C20 H54 C H sing 1.08 N N
49 C21 H55 C H sing 1.08 N N
50 C23 H56 C H sing 1.08 N N
51 C11 H50 C H sing 1.08 N N
52 C34 H66 C H sing 1.09 N N
53 C34 H67 C H sing 1.09 N N
54 C34 H68 C H sing 1.09 N N
55 C1 H43 C H sing 1.08 N N
56 C3 H44 C H sing 1.08 N N
57 C5 H45 C H sing 1.08 N N
58 C6 H46 C H sing 1.08 N N
59 N7 H47 N H sing 0.97 N N
60 C8 H48 C H sing 1.09 N N
61 C10 H49 C H sing 1.08 N N
62 C14 H51 C H sing 1.08 N N
63 N24 H57 N H sing 0.98 N N
64 C25 H58 C H sing 1.09 N N
65 C25 H59 C H sing 1.09 N N
66 C29 H61 C H sing 1.09 N N
67 C29 H60 C H sing 1.09 N N
68 C30 H63 C H sing 1.09 N N
69 C30 H62 C H sing 1.09 N N
70 N32 H64 N H sing 0.97 N N
71 N32 H65 N H sing 0.97 N N
72 C35 H70 C H sing 1.09 N N
73 C35 H69 C H sing 1.09 N N
74 C35 H71 C H sing 1.09 N N
75 C38 H72 C H sing 1.09 N N
76 C39 H73 C H sing 1.09 N N
77 C39 H75 C H sing 1.09 N N
78 C39 H74 C H sing 1.09 N N
79 C40 H77 C H sing 1.09 N N
80 C40 H78 C H sing 1.09 N N
81 C40 H76 C H sing 1.09 N N



82J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
82J 5u6j Open in New Window Bound ligand 1 1