Chemical Components in the PDB

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JE0 : Summary

Code

JE0

One-letter code

X

Molecule name

(5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{S})-5-[(1~{R})-1-(4-chloranyl-1~{H}-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one

Formula

C14 H14 Cl N3 O2

Formal charge

0

Molecular weight

291.733 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(Cl)c23
SMILES OpenEye OEToolkits 2.0.7 CC(c1c[nH]c2c1c(ccc2)Cl)C3C(=O)N=C(O3)NC
Canonical SMILES CACTVS 3.385 CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(Cl)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1c[nH]c2c1c(ccc2)Cl)[C@H]3C(=O)N=C(O3)NC

IUPAC InChI

InChI=1S/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m1/s1

IUPAC InChI key

YMXVJMTTWGZCKW-KRTXAFLBSA-N
JE0

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-21

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned



JE0 : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 4.845 -0.671 0.392
2 C11 C C2 N Y N 0 4.291 0.594 0.253
3 C12 C C3 N Y N 0 2.94 0.742 0.028
4 C13 C C4 N Y N 0 2.126 -0.39 -0.059
5 N N N1 N N N 0 -4.447 -1.418 0.106
6 C C C5 N N N 0 -1.008 0.278 -1.859
7 O O O1 N N N 0 -2.16 -0.871 0.487
8 C1 C C6 R N N 0 -0.346 0.471 -0.493
9 C2 C C7 S N N 0 -1.407 0.376 0.605
10 C3 C C8 N N N 0 -3.439 -0.521 0.269
11 C4 C C9 N N N 0 -5.815 -0.948 -0.128
12 C5 C C10 N N N 0 -2.468 1.442 0.419
13 C6 C C11 N Y N 0 0.694 -0.599 -0.283
14 C7 C C12 N Y N 0 0.483 -1.924 -0.265
15 C8 C C13 N Y N 0 2.689 -1.671 0.082
16 C9 C C14 N Y N 0 4.056 -1.797 0.308
17 N1 N N2 N N N 0 -3.61 0.781 0.231
18 N2 N N3 N Y N 0 1.664 -2.582 -0.048
19 O1 O O2 N N N 0 -2.311 2.647 0.437
20 CL CL CL1 N N N 0 2.252 2.327 -0.144
21 H1 H H1 N N N 0 5.906 -0.774 0.563
22 H2 H H2 N N N 0 4.923 1.468 0.321
23 H3 H H3 N N N 0 -4.261 -2.369 0.144
24 H4 H H4 N N N 0 -1.76 1.052 -2.012
25 H5 H H5 N N N 0 -0.252 0.346 -2.642
26 H6 H H6 N N N 0 -1.483 -0.703 -1.897
27 H7 H H7 N N N 0 0.129 1.452 -0.456
28 H8 H H8 N N N 0 -0.947 0.455 1.59
29 H9 H H9 N N N 0 -6.481 -1.804 -0.234
30 H10 H H10 N N N 0 -6.139 -0.338 0.716
31 H11 H H11 N N N 0 -5.843 -0.351 -1.039
32 H12 H H12 N N N 0 -0.476 -2.402 -0.401
33 H13 H H13 N N N 0 4.499 -2.776 0.414
34 H14 H H14 N N N 0 1.763 -3.545 0.006



JE0 : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C10 C C doub 1.39 N Y
2 C11 C12 C C sing 1.38 N Y
3 CL C12 CL C sing 1.74 N N
4 C10 C9 C C sing 1.38 N Y
5 C12 C13 C C doub 1.4 N Y
6 C9 C8 C C doub 1.39 N Y
7 C13 C8 C C sing 1.41 N Y
8 C13 C6 C C sing 1.46 N Y
9 C8 N2 C N sing 1.38 N Y
10 C6 C1 C C sing 1.51 N N
11 C6 C7 C C doub 1.34 N Y
12 O1 C5 O C doub 1.22 N N
13 C1 C C C sing 1.53 N N
14 C1 C2 C C sing 1.53 N N
15 N2 C7 N C sing 1.37 N Y
16 C2 C5 C C sing 1.52 N N
17 C2 O C O sing 1.46 N N
18 C5 N1 C N sing 1.33 N N
19 O C3 O C sing 1.34 N N
20 N1 C3 N C doub 1.31 N N
21 C3 N C N sing 1.36 N N
22 N C4 N C sing 1.47 N N
23 C10 H1 C H sing 1.08 N N
24 C11 H2 C H sing 1.08 N N
25 N H3 N H sing 0.97 N N
26 C H4 C H sing 1.09 N N
27 C H5 C H sing 1.09 N N
28 C H6 C H sing 1.09 N N
29 C1 H7 C H sing 1.09 N N
30 C2 H8 C H sing 1.09 N N
31 C4 H9 C H sing 1.09 N N
32 C4 H10 C H sing 1.09 N N
33 C4 H11 C H sing 1.09 N N
34 C7 H12 C H sing 1.08 N N
35 C9 H13 C H sing 1.08 N N
36 N2 H14 N H sing 0.97 N N



JE0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JE0 7ev2 Open in New Window Bound ligand 1 1