Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

E3H : Summary

Code

E3H

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C27 H26 N2 O6

Formal charge

0

Molecular weight

474.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C
Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C

IUPAC InChI

InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)

IUPAC InChI key

HJDBFGUURXLNGK-UHFFFAOYSA-N
E3H

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-15

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned



E3H : Atoms of Molecule

Total Number of Atoms: 61
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 -1.399 4.541 3.036
2 CAB C C2 N N N 0 1.861 -6.539 -0.906
3 CAC C C3 N N N 0 -5.373 -1.219 -2.385
4 CAD C C4 N N N 0 1.911 -2.409 2.997
5 CAH C C5 N Y N 0 6.546 3.273 -1.4
6 CAI C C6 N Y N 0 5.789 4.208 -0.785
7 CAJ C C7 N Y N 0 5.762 2.113 -1.509
8 CAK C C8 N Y N 0 -5.183 1.901 -0.126
9 CAL C C9 N Y N 0 -4.271 2.567 0.66
10 CAM C C10 N Y N 0 -0.096 1.437 -0.131
11 CAN C C11 N Y N 0 1.495 -0.331 0.225
12 CAO C C12 N Y N 0 -0.867 -0.797 0.344
13 CAP C C13 N Y N 0 -3.466 0.326 -0.791
14 CAQ C C14 N N N 0 -2.542 3.929 2.223
15 CAR C C15 N N N 0 0.839 -6.283 0.204
16 CAW C C16 N N N 0 -5.764 0.063 -1.696
17 CAX C C17 N N N 0 3.412 1.488 -0.836
18 CAY C C18 N Y N 0 1.219 1.0 -0.053
19 CAZ C C19 N Y N 0 -4.789 0.773 -0.859
20 CBA C C20 N Y N 0 -1.142 0.54 0.07
21 CBB C C21 N Y N 0 0.452 -1.232 0.427
22 CBC C C22 N N N 0 1.373 -3.182 1.821
23 CBD C C23 N Y N 0 -2.954 2.131 0.727
24 CBE C C24 N Y N 0 4.551 2.404 -0.948
25 CBF C C25 N Y N 0 -2.547 1.008 -0.006
26 CBG C C26 N N N 0 0.748 -2.655 0.724
27 CBH C C27 N N N 0 0.44 -3.842 -0.09
28 NAS N N1 N N N 0 2.268 1.903 -0.257
29 NBI N N2 N N N 0 0.916 -4.882 0.626
30 OAE O O1 N N N 0 -6.884 0.508 -1.834
31 OAF O O2 N N N 0 3.498 0.353 -1.267
32 OAG O O3 N N N 0 -0.122 -3.877 -1.172
33 OAT O O4 N N N 0 -2.06 2.793 1.503
34 OAU O O5 N Y N 0 4.588 3.681 -0.514
35 OAV O O6 N N N 0 1.423 -4.505 1.655
36 H1 H H1 N N N 0 -0.6 4.85 2.363
37 H2 H H2 N N N 0 -1.767 5.407 3.585
38 H3 H H3 N N N 0 -1.017 3.8 3.739
39 H4 H H4 N N N 0 2.863 -6.326 -0.533
40 H5 H H5 N N N 0 1.804 -7.581 -1.22
41 H6 H H6 N N N 0 1.644 -5.891 -1.755
42 H7 H H7 N N N 0 -4.313 -1.412 -2.22
43 H8 H H8 N N N 0 -5.96 -2.043 -1.98
44 H9 H H9 N N N 0 -5.563 -1.13 -3.455
45 H10 H H10 N N N 0 1.133 -2.313 3.755
46 H11 H H11 N N N 0 2.765 -2.939 3.419
47 H12 H H12 N N N 0 2.224 -1.418 2.669
48 H13 H H13 N N N 0 7.561 3.395 -1.747
49 H14 H H14 N N N 0 6.101 5.215 -0.549
50 H15 H H15 N N N 0 6.059 1.174 -1.952
51 H16 H H16 N N N 0 -6.206 2.244 -0.175
52 H17 H H17 N N N 0 -4.58 3.433 1.227
53 H18 H H18 N N N 0 -0.308 2.474 -0.343
54 H19 H H19 N N N 0 2.519 -0.668 0.284
55 H20 H H20 N N N 0 -1.677 -1.495 0.501
56 H21 H H21 N N N 0 -3.16 -0.548 -1.347
57 H22 H H22 N N N 0 -3.342 3.62 2.896
58 H23 H H23 N N N 0 -2.925 4.669 1.52
59 H24 H H24 N N N 0 -0.163 -6.496 -0.169
60 H25 H H25 N N N 0 1.056 -6.931 1.054
61 H26 H H26 N N N 0 2.172 2.828 0.019



E3H : Chemical Bonds

Total Number of Bonds: 64
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 CBE C C doub 1.37 N Y
4 CAI OAU C O sing 1.34 N Y
5 CAB CAR C C sing 1.53 N N
6 CBE OAU C O sing 1.35 N Y
7 CBE CAX C C sing 1.47 N N
8 CAR NBI C N sing 1.47 N N
9 NBI OAV N O sing 1.21 N N
10 NBI CBH N C sing 1.35 N N
11 OAV CBC O C sing 1.33 N N
12 NAS CAX N C sing 1.35 N N
13 NAS CAY N C sing 1.4 N N
14 CAX OAF C O doub 1.22 N N
15 CBH OAG C O doub 1.22 N N
16 CBH CBG C C sing 1.47 N N
17 CAN CAY C C doub 1.39 N Y
18 CAN CBB C C sing 1.39 N Y
19 CBC CBG C C doub 1.37 N N
20 CBC CAD C C sing 1.51 N N
21 CBG CBB C C sing 1.48 N N
22 CAY CAM C C sing 1.39 N Y
23 CBB CAO C C doub 1.39 N Y
24 CAM CBA C C doub 1.39 N Y
25 CAO CBA C C sing 1.39 N Y
26 CAC CAW C C sing 1.51 N N
27 CBA CBF C C sing 1.48 N N
28 CAP CBF C C doub 1.39 N Y
29 CAP CAZ C C sing 1.4 N Y
30 CBF CBD C C sing 1.4 N Y
31 CAW CAZ C C sing 1.47 N N
32 CAW OAE C O doub 1.21 N N
33 CAZ CAK C C doub 1.4 N Y
34 CBD OAT C O sing 1.36 N N
35 CBD CAL C C doub 1.39 N Y
36 OAT CAQ O C sing 1.43 N N
37 CAK CAL C C sing 1.38 N Y
38 CAQ CAA C C sing 1.53 N N
39 CAA H1 C H sing 1.09 N N
40 CAA H2 C H sing 1.09 N N
41 CAA H3 C H sing 1.09 N N
42 CAB H4 C H sing 1.09 N N
43 CAB H5 C H sing 1.09 N N
44 CAB H6 C H sing 1.09 N N
45 CAC H7 C H sing 1.09 N N
46 CAC H8 C H sing 1.09 N N
47 CAC H9 C H sing 1.09 N N
48 CAD H10 C H sing 1.09 N N
49 CAD H11 C H sing 1.09 N N
50 CAD H12 C H sing 1.09 N N
51 CAH H13 C H sing 1.08 N N
52 CAI H14 C H sing 1.08 N N
53 CAJ H15 C H sing 1.08 N N
54 CAK H16 C H sing 1.08 N N
55 CAL H17 C H sing 1.08 N N
56 CAM H18 C H sing 1.08 N N
57 CAN H19 C H sing 1.08 N N
58 CAO H20 C H sing 1.08 N N
59 CAP H21 C H sing 1.08 N N
60 CAQ H22 C H sing 1.09 N N
61 CAQ H23 C H sing 1.09 N N
62 CAR H24 C H sing 1.09 N N
63 CAR H25 C H sing 1.09 N N
64 NAS H26 N H sing 0.97 N N



E3H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E3H 6fr0 Open in New Window Bound ligand 2 1