Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

E0K : Summary

Code

E0K

One-letter code

X

Molecule name

(2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4~{H}-1,4-benzoxazin-3-one

Formula

C17 H18 N2 O3

Formal charge

0

Molecular weight

298.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2ccc3c(c2)OC(C(=O)N3)CC4CC4
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc3NC(=O)[C@@H](CC4CC4)Oc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2ccc3c(c2)O[C@@H](C(=O)N3)CC4CC4

IUPAC InChI

InChI=1S/C17H18N2O3/c1-9-16(10(2)22-19-9)12-5-6-13-14(8-12)21-15(17(20)18-13)7-11-3-4-11/h5-6,8,11,15H,3-4,7H2,1-2H3,(H,18,20)/t15-/m1/s1

IUPAC InChI key

CMSYOXFBNZPEJB-OAHLLOKOSA-N
E0K

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-15

Last modified at

2018-11-23

Status

Released

Obsoleted

Not Assigned



E0K : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAU C C1 N N N 0 3.307 -3.622 0.387
2 CAV C C2 N N N 0 1.91 -3.218 -0.086
3 CAT C C3 N N N 0 3.117 -2.342 -0.429
4 CAR C C4 N N N 0 3.253 -1.008 0.307
5 CAP C C5 R N N 0 3.153 0.141 -0.698
6 CAO C C6 N N N 0 3.415 1.448 0.007
7 OAS O O1 N N N 0 4.535 1.913 0.033
8 NAN N N1 N N N 0 2.397 2.099 0.608
9 OAQ O O2 N N N 0 1.844 0.158 -1.272
10 CAL C C7 N Y N 0 0.833 0.623 -0.491
11 CAM C C8 N Y N 0 -0.447 0.122 -0.635
12 CAK C C9 N Y N 0 1.091 1.613 0.457
13 CAJ C C10 N Y N 0 0.062 2.108 1.245
14 CAI C C11 N Y N 0 -1.219 1.613 1.099
15 CAH C C12 N Y N 0 -1.479 0.616 0.162
16 CAA C C13 N Y N 0 -2.855 0.081 0.01
17 CAB C C14 N Y N 0 -3.682 0.171 -1.074
18 CAF C C15 N N N 0 -3.38 0.846 -2.387
19 OAC O O3 N Y N 0 -4.814 -0.462 -0.736
20 NAD N N2 N Y N 0 -4.763 -0.906 0.387
21 CAE C C16 N Y N 0 -3.623 -0.653 0.958
22 CAG C C17 N N N 0 -3.199 -1.054 2.348
23 H1 H H1 N N N 0 3.53 -3.514 1.449
24 H2 H H2 N N N 0 3.781 -4.47 -0.108
25 H3 H H3 N N N 0 1.464 -3.799 -0.893
26 H4 H H4 N N N 0 1.213 -2.843 0.664
27 H5 H H5 N N N 0 3.465 -2.348 -1.462
28 H6 H H6 N N N 0 2.456 -0.916 1.045
29 H7 H H7 N N N 0 4.22 -0.968 0.81
30 H8 H H8 N N N 0 3.893 0.0 -1.485
31 H9 H H9 N N N 0 2.567 2.894 1.138
32 H10 H H10 N N N 0 -0.647 -0.651 -1.362
33 H11 H H11 N N N 0 0.263 2.88 1.972
34 H12 H H12 N N N 0 -2.019 2.0 1.712
35 H13 H H13 N N N 0 -4.239 0.748 -3.051
36 H14 H H14 N N N 0 -3.174 1.902 -2.213
37 H15 H H15 N N N 0 -2.51 0.377 -2.845
38 H16 H H16 N N N 0 -3.48 -0.272 3.053
39 H17 H H17 N N N 0 -3.693 -1.986 2.623
40 H18 H H18 N N N 0 -2.118 -1.194 2.372



E0K : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAU CAV C C sing 1.53 N N
2 CAU CAT C C sing 1.53 N N
3 CAV CAT C C sing 1.53 N N
4 CAT CAR C C sing 1.53 N N
5 CAR CAP C C sing 1.53 N N
6 CAP OAQ C O sing 1.43 N N
7 CAP CAO C C sing 1.51 N N
8 OAQ CAL O C sing 1.36 N N
9 OAS CAO O C doub 1.21 N N
10 CAO NAN C N sing 1.35 N N
11 CAL CAM C C doub 1.38 N Y
12 CAL CAK C C sing 1.39 N Y
13 CAM CAH C C sing 1.39 N Y
14 CAF CAB C C sing 1.51 N N
15 NAN CAK N C sing 1.4 N N
16 CAB OAC C O sing 1.34 N Y
17 CAB CAA C C doub 1.37 N Y
18 CAK CAJ C C doub 1.39 N Y
19 OAC NAD O N sing 1.21 N Y
20 CAH CAA C C sing 1.48 N N
21 CAH CAI C C doub 1.39 N Y
22 CAA CAE C C sing 1.42 N Y
23 NAD CAE N C doub 1.3 N Y
24 CAE CAG C C sing 1.51 N N
25 CAJ CAI C C sing 1.38 N Y
26 CAU H1 C H sing 1.09 N N
27 CAU H2 C H sing 1.09 N N
28 CAV H3 C H sing 1.09 N N
29 CAV H4 C H sing 1.09 N N
30 CAT H5 C H sing 1.09 N N
31 CAR H6 C H sing 1.09 N N
32 CAR H7 C H sing 1.09 N N
33 CAP H8 C H sing 1.09 N N
34 NAN H9 N H sing 0.97 N N
35 CAM H10 C H sing 1.08 N N
36 CAJ H11 C H sing 1.08 N N
37 CAI H12 C H sing 1.08 N N
38 CAF H13 C H sing 1.09 N N
39 CAF H14 C H sing 1.09 N N
40 CAF H15 C H sing 1.09 N N
41 CAG H16 C H sing 1.09 N N
42 CAG H17 C H sing 1.09 N N
43 CAG H18 C H sing 1.09 N N



E0K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E0K 5yqx Open in New Window Bound ligand 1 1