Chemical Components in the PDB

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E6I : Summary

Code

E6I

One-letter code

X

Molecule name

ethyl 4-bromanyl-5-nitro-furan-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 4-bromanyl-5-nitro-furan-2-carboxylate

Formula

C7 H6 Br N O5

Formal charge

0

Molecular weight

264.03 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br
Canonical SMILES CACTVS 3.385 CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cc(c(o1)[N+](=O)[O-])Br

IUPAC InChI

InChI=1S/C7H6BrNO5/c1-2-13-7(10)5-3-4(8)6(14-5)9(11)12/h3H,2H2,1H3

IUPAC InChI key

ISDYKCYQNXYVMQ-UHFFFAOYSA-N
E6I

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-18

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned