Chemical Components in the PDB

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X9Y : Summary

Code

X9Y

One-letter code

X

Molecule name

3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
OpenEye OEToolkits 2.0.7 3-~{tert}-butyl-~{N}-[(5~{R})-2-[2-(3,5-dimethyl-1-propan-2-yl-pyrazol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

Formula

C32 H38 N8 O2

Formal charge

0

Molecular weight

566.697 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C
SMILES CACTVS 3.385 CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(C)(C)C

IUPAC InChI

InChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1

IUPAC InChI key

XHKFYFCKCXKVPO-XMMPIXPASA-N
X9Y

wwPDB Information

Atom count

80 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-07

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned



X9Y : 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 -1.088 2.993 0.253
2 C2 C C2 N Y N 0 -0.506 3.896 -0.636
3 C3 C C3 N Y N 0 -0.288 2.068 0.925
4 N6 N N1 N N N 0 3.711 1.726 0.206
5 C7 C C4 N Y N 0 -4.573 4.196 1.011
6 C8 C C5 N Y N 0 -3.319 1.84 0.419
7 C9 C C6 N Y N 0 -4.704 1.918 0.651
8 C10 C C7 N Y N 0 -4.12 -0.172 0.209
9 C11 C C8 N Y N 0 -4.194 -1.629 -0.024
10 C12 C C9 N Y N 0 -5.332 -2.447 0.143
11 C13 C C10 N Y N 0 -3.166 -2.441 -0.452
12 C14 C C11 N N N 0 -2.895 -4.88 -0.949
13 C15 C C12 N N N 0 -6.694 -1.986 0.593
14 C16 C C13 N Y N 0 0.86 3.864 -0.843
15 C19 C C14 N N N 0 1.489 4.844 -1.812
16 C20 C C15 N N N 0 3.753 4.174 0.223
17 C21 C C16 N N N 0 2.299 5.866 -1.01
18 C22 C C17 N N N 0 3.697 5.351 -0.731
19 C24 C C18 N Y N 0 4.314 -0.65 0.152
20 C27 C C19 N N N 0 6.278 -4.28 -0.788
21 C30 C C20 N N N 0 -2.895 -5.905 0.187
22 C31 C C21 N N N 0 -3.547 -5.493 -2.19
23 C32 C C22 N N N 0 -1.758 -2.007 -0.766
24 C4 C C23 N Y N 0 1.075 2.051 0.707
25 C5 C C24 N Y N 0 -2.55 3.019 0.489
26 C6 C C25 N Y N 0 -3.208 4.21 0.798
27 N1 N N2 N Y N 0 -5.271 3.079 0.935
28 N2 N N3 N Y N 0 -5.186 0.633 0.512
29 N3 N N4 N Y N 0 -3.024 0.547 0.153
30 N4 N N5 N Y N 0 -4.999 -3.672 -0.161
31 N5 N N6 N Y N 0 -3.651 -3.694 -0.535
32 C17 C C26 N Y N 0 1.642 2.952 -0.18
33 C18 C C27 R N N 0 3.139 2.924 -0.413
34 C23 C C28 N N N 0 3.735 0.562 -0.474
35 O1 O O1 N N N 0 3.283 0.507 -1.6
36 N7 N N7 N Y N 0 4.404 -1.848 -0.389
37 C25 C C29 N Y N 0 4.997 -2.619 0.535
38 N8 N N8 N Y N 0 5.236 -1.873 1.574
39 O2 O O2 N Y N 0 4.852 -0.739 1.378
40 C26 C C30 N N N 0 5.327 -4.082 0.395
41 C28 C C31 N N N 0 4.04 -4.874 0.152
42 C29 C C32 N N N 0 5.997 -4.579 1.677
43 H1 H H1 N N N 0 -1.118 4.615 -1.16
44 H2 H H2 N N N 0 -0.734 1.367 1.615
45 H3 H H3 N N N 0 4.072 1.77 1.105
46 H4 H H4 N N N 0 -5.08 5.119 1.25
47 H5 H H5 N N N 0 -1.869 -4.594 -1.181
48 H6 H H6 N N N 0 -7.25 -1.605 -0.263
49 H7 H H7 N N N 0 -7.235 -2.825 1.033
50 H8 H H8 N N N 0 -6.583 -1.196 1.336
51 H9 H H9 N N N 0 2.148 4.31 -2.496
52 H10 H H10 N N N 0 0.708 5.352 -2.377
53 H11 H H11 N N N 0 4.792 3.971 0.481
54 H12 H H12 N N N 0 3.201 4.422 1.129
55 H13 H H13 N N N 0 2.366 6.794 -1.577
56 H14 H H14 N N N 0 1.794 6.061 -0.064
57 H15 H H15 N N N 0 4.288 6.164 -0.311
58 H16 H H16 N N N 0 4.15 5.051 -1.676
59 H17 H H17 N N N 0 7.194 -3.716 -0.615
60 H18 H H18 N N N 0 6.516 -5.339 -0.889
61 H19 H H19 N N N 0 5.8 -3.926 -1.701
62 H20 H H20 N N N 0 -2.333 -6.787 -0.121
63 H21 H H21 N N N 0 -2.431 -5.469 1.071
64 H22 H H22 N N N 0 -3.921 -6.191 0.419
65 H23 H H23 N N N 0 -3.547 -4.762 -2.998
66 H24 H H24 N N N 0 -2.985 -6.375 -2.497
67 H25 H H25 N N N 0 -4.573 -5.778 -1.958
68 H26 H H26 N N N 0 -1.147 -2.072 0.134
69 H27 H H27 N N N 0 -1.341 -2.656 -1.536
70 H28 H H28 N N N 0 -1.767 -0.978 -1.125
71 H29 H H29 N N N 0 1.698 1.337 1.225
72 H30 H H30 N N N 0 -2.655 5.135 0.869
73 H31 H H31 N N N 0 -6.109 0.351 0.611
74 H33 H H33 N N N 0 3.343 2.92 -1.483
75 H34 H H34 N N N 0 4.279 -5.933 0.051
76 H35 H H35 N N N 0 3.363 -4.733 0.994
77 H36 H H36 N N N 0 3.563 -4.52 -0.762
78 H37 H H37 N N N 0 6.914 -4.015 1.85
79 H38 H H38 N N N 0 5.32 -4.438 2.519
80 H39 H H39 N N N 0 6.236 -5.638 1.576



X9Y : Chemical Bonds

Total Number of Bonds: 85
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C31 C14 C C sing 1.53 N N
2 C30 C14 C C sing 1.53 N N
3 C14 N5 C N sing 1.47 N N
4 N5 N4 N N sing 1.4 N Y
5 N5 C13 N C sing 1.35 N Y
6 C32 C13 C C sing 1.51 N N
7 N4 C12 N C doub 1.31 N Y
8 C13 C11 C C doub 1.38 N Y
9 C12 C11 C C sing 1.41 N Y
10 C12 C15 C C sing 1.51 N N
11 C11 C10 C C sing 1.48 N N
12 N2 C10 N C sing 1.37 N Y
13 N2 C9 N C sing 1.38 N Y
14 C10 N3 C N doub 1.31 N Y
15 C9 N1 C N doub 1.32 N Y
16 C9 C8 C C sing 1.41 N Y
17 N3 C8 N C sing 1.35 N Y
18 N1 C7 N C sing 1.32 N Y
19 C8 C5 C C doub 1.41 N Y
20 C7 C6 C C doub 1.38 N Y
21 C5 C6 C C sing 1.4 N Y
22 C5 C1 C C sing 1.48 N N
23 C21 C19 C C sing 1.53 N N
24 C21 C22 C C sing 1.52 N N
25 C2 C1 C C doub 1.39 N Y
26 C2 C16 C C sing 1.38 N Y
27 C1 C3 C C sing 1.4 N Y
28 C19 C16 C C sing 1.51 N N
29 C16 C17 C C doub 1.37 N Y
30 C22 C20 C C sing 1.52 N N
31 C3 C4 C C doub 1.38 N Y
32 C17 C4 C C sing 1.39 N Y
33 C17 C18 C C sing 1.52 N N
34 C20 C18 C C sing 1.53 N N
35 C18 N6 C N sing 1.46 N N
36 N6 C23 N C sing 1.35 N N
37 C23 O1 C O doub 1.21 N N
38 C23 C24 C C sing 1.48 N N
39 C24 N7 C N doub 1.32 N Y
40 C24 O2 C O sing 1.34 N Y
41 N7 C25 N C sing 1.34 N Y
42 C27 C26 C C sing 1.53 N N
43 O2 N8 O N sing 1.21 N Y
44 C25 N8 C N doub 1.3 N Y
45 C25 C26 C C sing 1.51 N N
46 C26 C28 C C sing 1.53 N N
47 C26 C29 C C sing 1.53 N N
48 C2 H1 C H sing 1.08 N N
49 C3 H2 C H sing 1.08 N N
50 N6 H3 N H sing 0.97 N N
51 C7 H4 C H sing 1.08 N N
52 C14 H5 C H sing 1.09 N N
53 C15 H6 C H sing 1.09 N N
54 C15 H7 C H sing 1.09 N N
55 C15 H8 C H sing 1.09 N N
56 C19 H9 C H sing 1.09 N N
57 C19 H10 C H sing 1.09 N N
58 C20 H11 C H sing 1.09 N N
59 C20 H12 C H sing 1.09 N N
60 C21 H13 C H sing 1.09 N N
61 C21 H14 C H sing 1.09 N N
62 C22 H15 C H sing 1.09 N N
63 C22 H16 C H sing 1.09 N N
64 C27 H17 C H sing 1.09 N N
65 C27 H18 C H sing 1.09 N N
66 C27 H19 C H sing 1.09 N N
67 C30 H20 C H sing 1.09 N N
68 C30 H21 C H sing 1.09 N N
69 C30 H22 C H sing 1.09 N N
70 C31 H23 C H sing 1.09 N N
71 C31 H24 C H sing 1.09 N N
72 C31 H25 C H sing 1.09 N N
73 C32 H26 C H sing 1.09 N N
74 C32 H27 C H sing 1.09 N N
75 C32 H28 C H sing 1.09 N N
76 C4 H29 C H sing 1.08 N N
77 C6 H30 C H sing 1.08 N N
78 N2 H31 N H sing 0.97 N N
79 C18 H33 C H sing 1.09 N N
80 C28 H34 C H sing 1.09 N N
81 C28 H35 C H sing 1.09 N N
82 C28 H36 C H sing 1.09 N N
83 C29 H37 C H sing 1.09 N N
84 C29 H38 C H sing 1.09 N N
85 C29 H39 C H sing 1.09 N N



X9Y : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
X9Y 7kxq Open in New Window Bound ligand 1 1