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