Chemical Components in the PDB

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O9E : Summary

Code

O9E

One-letter code

X

Molecule name

~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide

Formula

C30 H38 N8 O2 S2

Formal charge

0

Molecular weight

606.805 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1
SMILES OpenEye OEToolkits 2.0.7 CCCn1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC
Canonical SMILES CACTVS 3.385 CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCn1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC

IUPAC InChI

InChI=1S/C30H38N8O2S2/c1-7-12-38-18-22(32-34-38)16-36(6)30(40)28-14-26(20(4)42-28)24-11-9-10-23(24)25-13-27(41-19(25)3)29(39)35(5)15-21-17-37(8-2)33-31-21/h13-14,17-18H,7-12,15-16H2,1-6H3

IUPAC InChI key

GGDTYYUIMGUGDO-UHFFFAOYSA-N
O9E

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

2020-02-24

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



O9E : 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 N N N1 N N N 0 3.732 -1.327 0.002
2 C C C1 N N N 0 3.23 -0.194 -0.528
3 O O O1 N N N 0 3.489 0.107 -1.678
4 O1 O O2 N N N 0 -3.616 -0.864 1.399
5 C17 C C2 N N N 0 -3.608 -0.751 0.187
6 N4 N N2 N N N 0 -4.253 -1.654 -0.578
7 C23 C C3 N N N 0 -4.245 -1.517 -2.036
8 C18 C C4 N N N 0 -4.964 -2.771 0.049
9 C19 C C5 N Y N 0 -6.388 -2.366 0.331
10 N7 N N3 N Y N 0 -6.836 -1.711 1.407
11 N6 N N4 N Y N 0 -8.106 -1.544 1.294
12 N5 N N5 N Y N 0 -8.526 -2.059 0.191
13 C21 C C6 N N N 0 -9.912 -2.063 -0.282
14 C22 C C7 N N N 0 -10.813 -2.688 0.785
15 C14 C C10 N Y N 0 -1.789 2.021 -1.934
16 C20 C C8 N Y N 0 -7.464 -2.589 -0.459
17 C16 C C9 N Y N 0 -2.897 0.367 -0.44
18 S S S1 N Y N 0 -2.62 0.549 -2.166
19 C15 C C11 N N N 0 -1.197 2.853 -3.042
20 C24 C C12 N Y N 0 -2.355 1.424 0.226
21 C13 C C13 N Y N 0 -1.734 2.342 -0.61
22 C12 C C14 N N N 0 -1.074 3.563 -0.109
23 C25 C C15 N N N 0 -1.646 4.957 -0.22
24 C26 C C16 N N N 0 -0.448 5.899 0.037
25 C27 C C17 N N N 0 0.483 5.005 0.886
26 C11 C C18 N N N 0 0.111 3.589 0.512
27 C10 C C19 N Y N 0 0.939 2.4 0.791
28 C9 C C20 N Y N 0 1.676 1.749 -0.188
29 C28 C C21 N Y N 0 1.051 1.851 2.034
30 C29 C C22 N N N 0 0.357 2.373 3.266
31 S1 S S2 N Y N 0 2.082 0.493 2.005
32 C8 C C23 N Y N 0 2.37 0.676 0.281
33 C7 C C24 N N N 0 3.421 -1.688 1.387
34 N2 N N7 N Y N 0 7.878 -0.763 -0.921
35 C1 C C25 N N N 0 4.584 -2.2 -0.81
36 C2 C C26 N Y N 0 6.024 -1.786 -0.65
37 N3 N N6 N Y N 0 6.661 -0.828 -1.333
38 N1 N N8 N Y N 0 8.081 -1.634 0.005
39 C3 C C27 N Y N 0 6.925 -2.305 0.216
40 C4 C C28 N N N 0 9.343 -1.854 0.716
41 C5 C C29 N N N 0 10.456 -2.134 -0.296
42 C6 C C30 N N N 0 11.774 -2.364 0.446
43 H1 H H1 N N N 0 -3.329 -1.953 -2.437
44 H2 H H2 N N N 0 -5.107 -2.036 -2.455
45 H3 H H3 N N N 0 -4.291 -0.461 -2.303
46 H4 H H4 N N N 0 -4.956 -3.629 -0.623
47 H5 H H5 N N N 0 -4.47 -3.037 0.984
48 H6 H H6 N N N 0 -10.233 -1.039 -0.474
49 H7 H H7 N N N 0 -9.981 -2.644 -1.201
50 H8 H H8 N N N 0 -10.492 -3.711 0.978
51 H9 H H9 N N N 0 -10.745 -2.106 1.705
52 H10 H H10 N N N 0 -11.845 -2.691 0.434
53 H11 H H11 N N N 0 -7.475 -3.095 -1.413
54 H12 H H12 N N N 0 -1.383 2.368 -4.0
55 H13 H H13 N N N 0 -1.656 3.842 -3.039
56 H14 H H14 N N N 0 -0.122 2.952 -2.888
57 H15 H H15 N N N 0 -2.402 1.537 1.299
58 H16 H H16 N N N 0 -2.051 5.123 -1.218
59 H17 H H17 N N N 0 -2.418 5.112 0.534
60 H18 H H18 N N N 0 0.032 6.184 -0.9
61 H19 H H19 N N N 0 -0.759 6.781 0.598
62 H20 H H20 N N N 0 1.527 5.202 0.639
63 H21 H H21 N N N 0 0.307 5.174 1.948
64 H22 H H22 N N N 0 1.697 2.063 -1.222
65 H23 H H23 N N N 0 -0.616 1.891 3.366
66 H24 H H24 N N N 0 0.963 2.154 4.145
67 H25 H H25 N N N 0 0.22 3.45 3.177
68 H26 H H26 N N N 0 4.114 -1.182 2.059
69 H27 H H27 N N N 0 2.401 -1.385 1.621
70 H28 H H28 N N N 0 3.517 -2.767 1.511
71 H29 H H29 N N N 0 4.464 -3.232 -0.481
72 H30 H H30 N N N 0 4.295 -2.117 -1.858
73 H31 H H31 N N N 0 6.757 -3.101 0.927
74 H35 H H35 N N N 0 10.56 -1.281 -0.967
75 H32 H H32 N N N 0 9.593 -0.965 1.295
76 H33 H H33 N N N 0 9.238 -2.707 1.386
77 H34 H H34 N N N 0 10.205 -3.023 -0.876
78 H36 H H36 N N N 0 12.024 -1.475 1.025
79 H37 H H37 N N N 0 11.67 -3.217 1.116
80 H38 H H38 N N N 0 12.567 -2.563 -0.275



O9E : 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 C22 C21 C C sing 1.53 N N
2 C21 N5 C N sing 1.46 N N
3 N5 N6 N N sing 1.29 N Y
4 N5 C20 N C sing 1.35 N Y
5 N6 N7 N N doub 1.29 N Y
6 C20 C19 C C doub 1.35 N Y
7 N7 C19 N C sing 1.34 N Y
8 C19 C18 C C sing 1.51 N N
9 C18 N4 C N sing 1.47 N N
10 O1 C17 O C doub 1.22 N N
11 N4 C17 N C sing 1.35 N N
12 N4 C23 N C sing 1.46 N N
13 C6 C5 C C sing 1.53 N N
14 C17 C16 C C sing 1.47 N N
15 C5 C4 C C sing 1.53 N N
16 C16 S C S sing 1.76 N Y
17 C16 C24 C C doub 1.36 N Y
18 S C14 S C sing 1.71 N Y
19 C7 N C N sing 1.46 N N
20 C24 C13 C C sing 1.39 N Y
21 C4 N1 C N sing 1.47 N N
22 N1 C3 N C sing 1.35 N Y
23 N1 N2 N N sing 1.29 N Y
24 C3 C2 C C doub 1.35 N Y
25 N2 N3 N N doub 1.29 N Y
26 C14 C13 C C doub 1.36 N Y
27 C14 C15 C C sing 1.51 N N
28 C2 N3 C N sing 1.34 N Y
29 C2 C1 C C sing 1.51 N N
30 C13 C12 C C sing 1.48 N N
31 N C1 N C sing 1.47 N N
32 N C N C sing 1.35 N N
33 C O C O doub 1.22 N N
34 C C8 C C sing 1.47 N N
35 C12 C25 C C sing 1.51 N N
36 C12 C11 C C doub 1.34 N N
37 C25 C26 C C sing 1.55 N N
38 C9 C8 C C doub 1.36 N Y
39 C9 C10 C C sing 1.39 N Y
40 C8 S1 C S sing 1.76 N Y
41 C11 C10 C C sing 1.48 N N
42 C11 C27 C C sing 1.51 N N
43 C10 C28 C C doub 1.36 N Y
44 C26 C27 C C sing 1.54 N N
45 S1 C28 S C sing 1.71 N Y
46 C28 C29 C C sing 1.51 N N
47 C23 H1 C H sing 1.09 N N
48 C23 H2 C H sing 1.09 N N
49 C23 H3 C H sing 1.09 N N
50 C18 H4 C H sing 1.09 N N
51 C18 H5 C H sing 1.09 N N
52 C21 H6 C H sing 1.09 N N
53 C21 H7 C H sing 1.09 N N
54 C22 H8 C H sing 1.09 N N
55 C22 H9 C H sing 1.09 N N
56 C22 H10 C H sing 1.09 N N
57 C20 H11 C H sing 1.08 N N
58 C15 H12 C H sing 1.09 N N
59 C15 H13 C H sing 1.09 N N
60 C15 H14 C H sing 1.09 N N
61 C24 H15 C H sing 1.08 N N
62 C25 H16 C H sing 1.09 N N
63 C25 H17 C H sing 1.09 N N
64 C26 H18 C H sing 1.09 N N
65 C26 H19 C H sing 1.09 N N
66 C27 H20 C H sing 1.09 N N
67 C27 H21 C H sing 1.09 N N
68 C9 H22 C H sing 1.08 N N
69 C29 H23 C H sing 1.09 N N
70 C29 H24 C H sing 1.09 N N
71 C29 H25 C H sing 1.09 N N
72 C7 H26 C H sing 1.09 N N
73 C7 H27 C H sing 1.09 N N
74 C7 H28 C H sing 1.09 N N
75 C1 H29 C H sing 1.09 N N
76 C1 H30 C H sing 1.09 N N
77 C3 H31 C H sing 1.08 N N
78 C4 H32 C H sing 1.09 N N
79 C4 H33 C H sing 1.09 N N
80 C5 H34 C H sing 1.09 N N
81 C5 H35 C H sing 1.09 N N
82 C6 H36 C H sing 1.09 N N
83 C6 H37 C H sing 1.09 N N
84 C6 H38 C H sing 1.09 N N



O9E : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O9E 6y4q Open in New Window Bound ligand 2 1