Chemical Components in the PDB

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JGK : Summary

Code

JGK

One-letter code

X

Molecule name

~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

Formula

C25 H23 N3 O5

Formal charge

0

Molecular weight

445.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C
Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C

IUPAC InChI

InChI=1S/C25H23N3O5/c1-4-31-21-8-7-16(14(2)29)13-20(21)17-10-18(23-15(3)33-28-24(23)26)12-19(11-17)27-25(30)22-6-5-9-32-22/h5-13H,4H2,1-3H3,(H2,26,28)(H,27,30)

IUPAC InChI key

QBKCNTCHKRMYPR-UHFFFAOYSA-N
JGK

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned