Chemical Components in the PDB

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EWN : Summary

Code

EWN

One-letter code

X

Molecule name

6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one

Formula

C21 H21 F N2 O4

Formal charge

0

Molecular weight

384.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F
Canonical SMILES CACTVS 3.385 CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F

IUPAC InChI

InChI=1S/C21H21FN2O4/c1-12(2)7-15-10-27-19-9-14(22)4-5-17(19)24(15)21(26)13-3-6-18-16(8-13)23-20(25)11-28-18/h3-6,8-9,12,15H,7,10-11H2,1-2H3,(H,23,25)/t15-/m0/s1

IUPAC InChI key

CERMKIOTMWNAGM-HNNXBMFYSA-N
EWN

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-27

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned



EWN : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.027 -2.044 -3.059
2 C2 C C2 N N N 0 -0.122 -1.561 -1.61
3 C3 C C3 N N N 0 -1.406 -2.099 -0.976
4 C8 C C4 N Y N 0 3.773 -0.55 0.377
5 C9 C C5 N Y N 0 5.093 -0.189 0.154
6 C10 C C6 N Y N 0 5.398 1.094 -0.265
7 C11 C C7 N Y N 0 4.39 2.022 -0.462
8 C12 C C8 N Y N 0 3.072 1.67 -0.24
9 C13 C C9 N Y N 0 2.761 0.387 0.18
10 C15 C C10 N N N 0 0.455 0.96 0.505
11 C19 C C11 N Y N 0 -2.636 -0.702 1.839
12 C20 C C12 N Y N 0 -3.6 -0.228 0.962
13 C21 C C13 N Y N 0 -3.241 0.639 -0.072
14 C22 C C14 N Y N 0 -1.924 1.028 -0.224
15 N23 N N1 N N N 0 -4.23 1.107 -0.95
16 C24 C C15 N N N 0 -5.529 0.976 -0.601
17 C4 C C16 N N N 0 1.087 -2.07 -0.823
18 C5 C C17 S N N 0 1.114 -1.407 0.555
19 C6 C C18 N N N 0 2.219 -2.037 1.415
20 O7 O O1 N N N 0 3.48 -1.815 0.78
21 N14 N N2 N N N 0 1.423 0.026 0.414
22 O16 O O2 N N N 0 0.743 2.141 0.46
23 C17 C C19 N Y N 0 -0.954 0.55 0.661
24 C18 C C20 N Y N 0 -1.321 -0.314 1.696
25 O25 O O3 N N N 0 -6.403 1.346 -1.356
26 C26 C C21 N N N 0 -5.887 0.367 0.731
27 O27 O O4 N N N 0 -4.9 -0.6 1.099
28 F28 F F1 N N N 0 6.686 1.443 -0.481
29 H1 H H1 N N N 0 -0.013 -3.134 -3.079
30 H2 H H2 N N N 0 -0.889 -1.681 -3.62
31 H3 H H3 N N N 0 0.888 -1.661 -3.511
32 H4 H H4 N N N 0 -0.136 -0.471 -1.591
33 H5 H H5 N N N 0 -1.358 -3.187 -0.926
34 H6 H H6 N N N 0 -1.512 -1.693 0.03
35 H7 H H7 N N N 0 -2.263 -1.801 -1.581
36 H8 H H8 N N N 0 5.883 -0.91 0.306
37 H9 H H9 N N N 0 4.634 3.022 -0.789
38 H10 H H10 N N N 0 2.285 2.394 -0.393
39 H11 H H11 N N N 0 -2.917 -1.373 2.638
40 H12 H H12 N N N 0 -1.646 1.698 -1.024
41 H13 H H13 N N N 0 -3.986 1.518 -1.793
42 H14 H H14 N N N 0 1.015 -3.151 -0.705
43 H15 H H15 N N N 0 2.002 -1.824 -1.363
44 H16 H H16 N N N 0 0.148 -1.533 1.045
45 H17 H H17 N N N 0 2.221 -1.576 2.403
46 H18 H H18 N N N 0 2.041 -3.108 1.512
47 H19 H H19 N N N 0 -0.573 -0.682 2.383
48 H20 H H20 N N N 0 -5.929 1.15 1.488
49 H21 H H21 N N N 0 -6.86 -0.119 0.658



EWN : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C2 C C sing 1.53 N N
2 C2 C4 C C sing 1.53 N N
3 C2 C1 C C sing 1.53 N N
4 C4 C5 C C sing 1.53 N N
5 C5 C6 C C sing 1.54 N N
6 C5 N14 C N sing 1.47 N N
7 O7 C6 O C sing 1.43 N N
8 O7 C8 O C sing 1.36 N N
9 C8 C9 C C doub 1.39 N Y
10 C8 C13 C C sing 1.39 N Y
11 C9 C10 C C sing 1.38 N Y
12 N14 C13 N C sing 1.41 N N
13 N14 C15 N C sing 1.35 N N
14 C13 C12 C C doub 1.39 N Y
15 C10 F28 C F sing 1.35 N N
16 C10 C11 C C doub 1.38 N Y
17 O16 C15 O C doub 1.22 N N
18 C12 C11 C C sing 1.38 N Y
19 C15 C17 C C sing 1.48 N N
20 C17 C22 C C doub 1.4 N Y
21 C17 C18 C C sing 1.4 N Y
22 C22 C21 C C sing 1.38 N Y
23 C18 C19 C C doub 1.38 N Y
24 C21 N23 C N sing 1.4 N N
25 C21 C20 C C doub 1.4 N Y
26 C19 C20 C C sing 1.39 N Y
27 N23 C24 N C sing 1.35 N N
28 C20 O27 C O sing 1.36 N N
29 C24 O25 C O doub 1.21 N N
30 C24 C26 C C sing 1.51 N N
31 O27 C26 O C sing 1.43 N N
32 C1 H1 C H sing 1.09 N N
33 C1 H2 C H sing 1.09 N N
34 C1 H3 C H sing 1.09 N N
35 C2 H4 C H sing 1.09 N N
36 C3 H5 C H sing 1.09 N N
37 C3 H6 C H sing 1.09 N N
38 C3 H7 C H sing 1.09 N N
39 C9 H8 C H sing 1.08 N N
40 C11 H9 C H sing 1.08 N N
41 C12 H10 C H sing 1.08 N N
42 C19 H11 C H sing 1.08 N N
43 C22 H12 C H sing 1.08 N N
44 N23 H13 N H sing 0.97 N N
45 C4 H14 C H sing 1.09 N N
46 C4 H15 C H sing 1.09 N N
47 C5 H16 C H sing 1.09 N N
48 C6 H17 C H sing 1.09 N N
49 C6 H18 C H sing 1.09 N N
50 C18 H19 C H sing 1.08 N N
51 C26 H20 C H sing 1.09 N N
52 C26 H21 C H sing 1.09 N N



EWN : Used in PDB Entries

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