![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
E0K : Summary
Code ![](/pdbe/static/images/help.png)
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E0K
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C17 H18 N2 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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298.336 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(on1)C)c2ccc3c(c2)OC(C(=O)N3)CC4CC4 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1onc(C)c1c2ccc3NC(=O)[C@@H](CC4CC4)Oc3c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(on1)C)c2ccc3c(c2)O[C@@H](C(=O)N3)CC4CC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | CMSYOXFBNZPEJB-OAHLLOKOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (22 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-11-15
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Last modified at ![](/pdbe/static/images/help.png)
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2018-11-23
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724408265531) |
Bound ligand
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1 |
1 |
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