Chemical Components in the PDB

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E2T : Summary

Code

E2T

One-letter code

X

Molecule name

~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

Formula

C26 H24 N2 O6

Formal charge

0

Molecular weight

460.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)C4=C(ON(C4=O)C)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)C4=C(ON(C4=O)C)C)C(=O)C

IUPAC InChI

InChI=1S/C26H24N2O6/c1-5-32-22-9-8-17(15(2)29)14-21(22)18-11-19(24-16(3)34-28(4)26(24)31)13-20(12-18)27-25(30)23-7-6-10-33-23/h6-14H,5H2,1-4H3,(H,27,30)

IUPAC InChI key

STAVPWADWLEVHH-UHFFFAOYSA-N
E2T

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-14

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned



E2T : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 -0.916 4.346 3.154
2 CAB C C2 N N N 0 -5.433 -0.835 -2.424
3 CAC C C3 N N N 0 1.727 -2.879 2.867
4 CAD C C4 N N N 0 0.287 -6.541 -0.043
5 CAH C C5 N Y N 0 6.858 2.486 -1.375
6 CAI C C6 N Y N 0 6.195 3.467 -0.724
7 CAJ C C7 N Y N 0 5.969 1.41 -1.516
8 CAK C C8 N Y N 0 -4.943 2.178 -0.066
9 CAL C C9 N Y N 0 -3.969 2.73 0.735
10 CAM C C10 N Y N 0 0.079 1.24 -0.121
11 CAN C C11 N Y N 0 1.498 -0.68 0.167
12 CAO C C12 N Y N 0 -0.897 -0.927 0.287
13 CAP C C13 N Y N 0 -3.383 0.472 -0.793
14 CAQ C C14 N N N 0 -2.114 3.871 2.33
15 CAV C C15 N N N 0 -5.699 0.455 -1.691
16 CAW C C16 N N N 0 3.573 0.985 -0.848
17 CAX C C17 N Y N 0 1.347 0.68 -0.066
18 CAY C C18 N Y N 0 -4.659 1.043 -0.837
19 CAZ C C19 N Y N 0 -1.046 0.438 0.059
20 CBA C C20 N Y N 0 0.376 -1.485 0.347
21 CBB C C21 N N N 0 1.115 -3.558 1.67
22 CBC C C22 N Y N 0 -2.698 2.17 0.779
23 CBG C C26 N N N 0 0.117 -4.064 -0.254
24 CBD C C23 N Y N 0 4.793 1.793 -0.938
25 CBE C C24 N Y N 0 -2.402 1.039 0.007
26 CBF C C25 N N N 0 0.538 -2.939 0.595
27 NAR N N1 N N N 0 2.475 1.487 -0.247
28 NBH N N2 N N N 0 0.496 -5.168 0.424
29 OAE O O1 N N N 0 -6.773 1.007 -1.806
30 OAF O O2 N N N 0 3.551 -0.138 -1.316
31 OAG O O3 N N N 0 -0.45 -4.011 -1.333
32 OAS O O4 N N N 0 -1.744 2.719 1.57
33 OAT O O5 N Y N 0 4.951 3.046 -0.463
34 OAU O O6 N N N 0 1.04 -4.874 1.461
35 H1 H H1 N N N 0 -0.602 3.55 3.83
36 H2 H H2 N N N 0 -0.093 4.601 2.486
37 H3 H H3 N N N 0 -1.199 5.225 3.734
38 H4 H H4 N N N 0 -4.395 -1.131 -2.272
39 H5 H H5 N N N 0 -6.093 -1.613 -2.041
40 H6 H H6 N N N 0 -5.618 -0.692 -3.488
41 H7 H H7 N N N 0 0.965 -2.734 3.633
42 H8 H H8 N N N 0 2.53 -3.499 3.266
43 H9 H H9 N N N 0 2.13 -1.911 2.569
44 H10 H H10 N N N 0 0.695 -7.239 0.688
45 H11 H H11 N N N 0 -0.781 -6.724 -0.163
46 H12 H H12 N N N 0 0.789 -6.68 -1.0
47 H13 H H13 N N N 0 7.88 2.525 -1.724
48 H14 H H14 N N N 0 6.601 4.432 -0.459
49 H15 H H15 N N N 0 6.174 0.462 -1.991
50 H16 H H16 N N N 0 -5.929 2.617 -0.096
51 H17 H H17 N N N 0 -4.194 3.601 1.332
52 H18 H H18 N N N 0 -0.036 2.299 -0.298
53 H19 H H19 N N N 0 2.487 -1.113 0.208
54 H20 H H20 N N N 0 -1.768 -1.55 0.427
55 H21 H H21 N N N 0 -3.163 -0.408 -1.38
56 H22 H H22 N N N 0 -2.937 3.617 2.998
57 H23 H H23 N N N 0 -2.428 4.667 1.654
58 H24 H H24 N N N 0 2.468 2.407 0.059



E2T : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAH CAJ C C sing 1.4 N Y
2 CAH CAI C C doub 1.35 N Y
3 CAJ CBD C C doub 1.37 N Y
4 CAI OAT C O sing 1.34 N Y
5 CAD NBH C N sing 1.47 N N
6 CBD OAT C O sing 1.35 N Y
7 CBD CAW C C sing 1.47 N N
8 NBH OAU N O sing 1.21 N N
9 NBH CBG N C sing 1.35 N N
10 OAU CBB O C sing 1.33 N N
11 OAG CBG O C doub 1.22 N N
12 CBG CBF C C sing 1.47 N N
13 NAR CAW N C sing 1.35 N N
14 NAR CAX N C sing 1.4 N N
15 CAW OAF C O doub 1.22 N N
16 CBB CBF C C doub 1.37 N N
17 CBB CAC C C sing 1.51 N N
18 CAN CAX C C doub 1.39 N Y
19 CAN CBA C C sing 1.39 N Y
20 CBF CBA C C sing 1.48 N N
21 CAX CAM C C sing 1.39 N Y
22 CBA CAO C C doub 1.39 N Y
23 CAM CAZ C C doub 1.39 N Y
24 CAO CAZ C C sing 1.39 N Y
25 CAB CAV C C sing 1.51 N N
26 CAZ CBE C C sing 1.48 N N
27 CAP CBE C C doub 1.39 N Y
28 CAP CAY C C sing 1.4 N Y
29 CBE CBC C C sing 1.4 N Y
30 CAV CAY C C sing 1.47 N N
31 CAV OAE C O doub 1.21 N N
32 CAY CAK C C doub 1.4 N Y
33 CBC OAS C O sing 1.36 N N
34 CBC CAL C C doub 1.39 N Y
35 OAS CAQ O C sing 1.43 N N
36 CAK CAL C C sing 1.38 N Y
37 CAQ CAA C C sing 1.53 N N
38 CAA H1 C H sing 1.09 N N
39 CAA H2 C H sing 1.09 N N
40 CAA H3 C H sing 1.09 N N
41 CAB H4 C H sing 1.09 N N
42 CAB H5 C H sing 1.09 N N
43 CAB H6 C H sing 1.09 N N
44 CAC H7 C H sing 1.09 N N
45 CAC H8 C H sing 1.09 N N
46 CAC H9 C H sing 1.09 N N
47 CAD H10 C H sing 1.09 N N
48 CAD H11 C H sing 1.09 N N
49 CAD H12 C H sing 1.09 N N
50 CAH H13 C H sing 1.08 N N
51 CAI H14 C H sing 1.08 N N
52 CAJ H15 C H sing 1.08 N N
53 CAK H16 C H sing 1.08 N N
54 CAL H17 C H sing 1.08 N N
55 CAM H18 C H sing 1.08 N N
56 CAN H19 C H sing 1.08 N N
57 CAO H20 C H sing 1.08 N N
58 CAP H21 C H sing 1.08 N N
59 CAQ H22 C H sing 1.09 N N
60 CAQ H23 C H sing 1.09 N N
61 NAR H24 N H sing 0.97 N N



E2T : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E2T 6fqo Open in New Window Bound ligand 2 1